3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid

C29H28N2O7 — CID 163282925

IUPAC3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(N)C(C(=O)O)C(=O)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C29H28N2O7/c1-37-28(35)23(14-17-8-3-2-4-9-17)31-26(32)25(30)24(27(33)34)29(36)38-16-19-11-7-13-21-20-12-6-5-10-18(20)15-22(19)21/h2-13,23-25H,14-16,30H2,1H3,(H,31,32)(H,33,34)
InChIKeyZALDNKPYOFQGEC-UHFFFAOYSA-N
MW516.55 g/mol
LogP2.23
Rot. Bonds10

About 3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid

3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid (PubChem CID 163282925) has the molecular formula C29H28N2O7 and a molecular weight of 516.55 g/mol. Its IUPAC name is 3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
PubChem CID163282925
Molecular FormulaC29H28N2O7
Molecular Weight516.55 g/mol
Exact Mass516.19
IUPAC Name3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)C(N)C(C(=O)O)C(=O)OCc1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C29H28N2O7/c1-37-28(35)23(14-17-8-3-2-4-9-17)31-26(32)25(30)24(27(33)34)29(36)38-16-19-11-7-13-21-20-12-6-5-10-18(20)15-22(19)21/h2-13,23-25H,14-16,30H2,1H3,(H,31,32)(H,33,34)
InChIKeyZALDNKPYOFQGEC-UHFFFAOYSA-N
XLogP2.23
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.55
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-4-methylpentanoic acid
CID 14767788
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
3-(9H-fluoren-1-ylmethoxycarbonylamino)butanoic acid
CID 174897078
methyl 2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoate;hydrobromide
CID 70618594
(2R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoic acid
CID 155412566
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(2R)-5-(9H-fluoren-1-ylmethoxycarbonylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 165175181
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706
9H-fluoren-1-ylmethyl 2-methylprop-2-enoate
CID 66742349
2,6-diaminohexanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 174881683
9H-fluoren-1-ylmethyl N-[1-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-2-phenylethyl]carbamate
CID 57237977

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid (CID 163282925) is 3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid is COC(=O)C(Cc1ccccc1)NC(=O)C(N)C(C(=O)O)C(=O)OCc1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?
The InChIKey is ZALDNKPYOFQGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7/c1-37-28(35)23(14-17-8-3-2-4-9-17)31-26(32)25(30)24(27(33)34)29(36)38-16-19-11-7-13-21-20-12-6-5-10-18(20)15-22(19)21/h2-13,23-25H,14-16,30H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid?
3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid has a molecular weight of 516.55 g/mol, XLogP of 2.23, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 163282925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).