2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid

C30H37N3O8S — CID 175912317

IUPAC2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid
SMILESCSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C30H37N3O8S/c1-30(2,3)41-26(36)15-24(27(37)31-16-25(34)35)32-28(38)23(13-14-42-4)33-29(39)40-17-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,22-24H,13-17H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)(H,34,35)/t23-,24-/m0/s1
InChIKeyZBDQVYUVHMTXRW-ZEQRLZLVSA-N
MW599.71 g/mol
LogP3.06
Rot. Bonds13

About 2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid (PubChem CID 175912317) has the molecular formula C30H37N3O8S and a molecular weight of 599.71 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid
PubChem CID175912317
Molecular FormulaC30H37N3O8S
Molecular Weight599.71 g/mol
Exact Mass599.23
IUPAC Name2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid
SMILESCSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C30H37N3O8S/c1-30(2,3)41-26(36)15-24(27(37)31-16-25(34)35)32-28(38)23(13-14-42-4)33-29(39)40-17-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,22-24H,13-17H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)(H,34,35)/t23-,24-/m0/s1
InChIKeyZBDQVYUVHMTXRW-ZEQRLZLVSA-N
XLogP3.06
TPSA160.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid with MolForge

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Related Compounds

tert-butyl 4-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoate
CID 126589549
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845929
tert-butyl (3S)-3-[[(3S)-3-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoyl]amino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845928
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 23249730
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 59247920
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-5-oxo-5-(propan-2-ylamino)pentanoate
CID 138631470
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]acetic acid
CID 175828792
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
CID 146012852

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid (CID 175912317) is 2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid is CSCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is ZBDQVYUVHMTXRW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H37N3O8S/c1-30(2,3)41-26(36)15-24(27(37)31-16-25(34)35)32-28(38)23(13-14-42-4)33-29(39)40-17-22-20-11-7-5-9-18(20)19-10-6-8-12-21(19)22/h5-12,22-24H,13-17H2,1-4H3,(H,31,37)(H,32,38)(H,33,39)(H,34,35)/t23-,24-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 599.71 g/mol, XLogP of 3.06, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 175912317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).