(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid

C35H46N2O9 — CID 146012852

IUPAC(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
SMILESCCC(C)(CC)OC(=O)C[C@H](NC(=O)[C@H](CC(=O)OC(C)(CC)CC)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C35H46N2O9/c1-7-34(5,8-2)45-29(38)19-27(31(40)36-28(32(41)42)20-30(39)46-35(6,9-3)10-4)37-33(43)44-21-26-24-17-13-11-15-22(24)23-16-12-14-18-25(23)26/h11-18,26-28H,7-10,19-21H2,1-6H3,(H,36,40)(H,37,43)(H,41,42)/t27-,28-/m0/s1
InChIKeyBTNVMUVQQBUORY-NSOVKSMOSA-N
MW638.76 g/mol
LogP5.49
Rot. Bonds16

About (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid

(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid (PubChem CID 146012852) has the molecular formula C35H46N2O9 and a molecular weight of 638.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
PubChem CID146012852
Molecular FormulaC35H46N2O9
Molecular Weight638.76 g/mol
Exact Mass638.32
IUPAC Name(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid
SMILESCCC(C)(CC)OC(=O)C[C@H](NC(=O)[C@H](CC(=O)OC(C)(CC)CC)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C35H46N2O9/c1-7-34(5,8-2)45-29(38)19-27(31(40)36-28(32(41)42)20-30(39)46-35(6,9-3)10-4)37-33(43)44-21-26-24-17-13-11-15-22(24)23-16-12-14-18-25(23)26/h11-18,26-28H,7-10,19-21H2,1-6H3,(H,36,40)(H,37,43)(H,41,42)/t27-,28-/m0/s1
InChIKeyBTNVMUVQQBUORY-NSOVKSMOSA-N
XLogP5.49
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.76
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 7018816
(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
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
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5-dimethyl-4-oxohexanoic acid
CID 103819746
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897
(2S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 16664841
(2S)-4-(15N)azanyl-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-4-oxobutanoic acid
CID 71308913
2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid;hydrate
CID 71317335
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoate
CID 7009545
(2R)-2-[[(2S)-4-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoyl]amino]-3-sulfanylpropanoic acid
CID 175757701
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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid?
The IUPAC name of (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) is (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid is CCC(C)(CC)OC(=O)C[C@H](NC(=O)[C@H](CC(=O)OC(C)(CC)CC)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid?
The InChIKey is BTNVMUVQQBUORY-NSOVKSMOSA-N. The full InChI is InChI=1S/C35H46N2O9/c1-7-34(5,8-2)45-29(38)19-27(31(40)36-28(32(41)42)20-30(39)46-35(6,9-3)10-4)37-33(43)44-21-26-24-17-13-11-15-22(24)23-16-12-14-18-25(23)26/h11-18,26-28H,7-10,19-21H2,1-6H3,(H,36,40)(H,37,43)(H,41,42)/t27-,28-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid?
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid has a molecular weight of 638.76 g/mol, XLogP of 5.49, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-(3-methylpentan-3-yloxy)-4-oxobutanoyl]amino]-4-(3-methylpentan-3-yloxy)-4-oxobutanoic acid is sourced from PubChem (CID 146012852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).