2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid

C31H40N4O7 — CID 122403258

IUPAC2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C31H40N4O7/c1-6-18(4)27(30(40)33-19(5)28(38)34-26(17(2)3)29(39)32-15-25(36)37)35-31(41)42-16-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,17-19,24,26-27H,6,15-16H2,1-5H3,(H,32,39)(H,33,40)(H,34,38)(H,35,41)(H,36,37)/t18-,19-,26-,27-/m0/s1
InChIKeyJVBOGZLVUZBDCG-MOVYAIRMSA-N
MW580.68 g/mol
LogP2.79
Rot. Bonds13

About 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid (PubChem CID 122403258) has the molecular formula C31H40N4O7 and a molecular weight of 580.68 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
PubChem CID122403258
Molecular FormulaC31H40N4O7
Molecular Weight580.68 g/mol
Exact Mass580.29
IUPAC Name2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
InChIInChI=1S/C31H40N4O7/c1-6-18(4)27(30(40)33-19(5)28(38)34-26(17(2)3)29(39)32-15-25(36)37)35-31(41)42-16-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,17-19,24,26-27H,6,15-16H2,1-5H3,(H,32,39)(H,33,40)(H,34,38)(H,35,41)(H,36,37)/t18-,19-,26-,27-/m0/s1
InChIKeyJVBOGZLVUZBDCG-MOVYAIRMSA-N
XLogP2.79
TPSA162.93 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.68
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid with MolForge

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Related Compounds

2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412621
2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]acetic acid
CID 129412620
2-[[2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]acetyl]amino]acetic acid
CID 170431804
2-[[(2S,3S)-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 175835726
methyl (2S)-2-[[(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-3-methylbutanoate
CID 10528214
(2S,3S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoic acid
CID 11729562
2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]-3-methylbutanoic acid
CID 71343106
3-[[2-[[4-amino-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 22078199
9H-fluoren-9-ylmethyl N-(1-anilino-3-methyl-1-oxobutan-2-yl)carbamate
CID 14440771
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131727879
tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate
CID 102460551
4-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]propanoyl]amino]benzoic acid
CID 164586449

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid (CID 122403258) is 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid is CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
The InChIKey is JVBOGZLVUZBDCG-MOVYAIRMSA-N. The full InChI is InChI=1S/C31H40N4O7/c1-6-18(4)27(30(40)33-19(5)28(38)34-26(17(2)3)29(39)32-15-25(36)37)35-31(41)42-16-24-22-13-9-7-11-20(22)21-12-8-10-14-23(21)24/h7-14,17-19,24,26-27H,6,15-16H2,1-5H3,(H,32,39)(H,33,40)(H,34,38)(H,35,41)(H,36,37)/t18-,19-,26-,27-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid has a molecular weight of 580.68 g/mol, XLogP of 2.79, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]acetic acid is sourced from PubChem (CID 122403258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).