(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid

C24H25N5O7 — CID 70055914

IUPAC(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid
SMILESNN=Cc1ccc(NC(=O)C=CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H25N5O7/c25-26-14-16-6-8-17(9-7-16)27-20(30)10-11-21(31)28-18(13-22(32)33)23(34)29-19(24(35)36)12-15-4-2-1-3-5-15/h1-11,14,18-19H,12-13,25H2,(H,27,30)(H,28,31)(H,29,34)(H,32,33)(H,35,36)/t18-,19-/m0/s1
InChIKeyMKMCIJHOPMFWRR-OALUTQOASA-N
MW495.49 g/mol
LogP0.25
Rot. Bonds12

About (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid (PubChem CID 70055914) has the molecular formula C24H25N5O7 and a molecular weight of 495.49 g/mol. Its IUPAC name is (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid
PubChem CID70055914
Molecular FormulaC24H25N5O7
Molecular Weight495.49 g/mol
Exact Mass495.18
IUPAC Name(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid
SMILESNN=Cc1ccc(NC(=O)C=CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C24H25N5O7/c25-26-14-16-6-8-17(9-7-16)27-20(30)10-11-21(31)28-18(13-22(32)33)23(34)29-19(24(35)36)12-15-4-2-1-3-5-15/h1-11,14,18-19H,12-13,25H2,(H,27,30)(H,28,31)(H,29,34)(H,32,33)(H,35,36)/t18-,19-/m0/s1
InChIKeyMKMCIJHOPMFWRR-OALUTQOASA-N
XLogP0.25
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.49
LogP ≤ 50.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(E)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoyl]amino]-3-phenylpropanoic acid
CID 70442166
(3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobutanoic acid
CID 145457163
(Z)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxobut-2-enoic acid
CID 11687575
(2R)-3-phenyl-2-[[(Z)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 92523935
3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoic acid
CID 6247145
3-[(2-amino-3-sulfanylpropanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18219816
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283
2-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclopropanecarbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 67807699
(2S)-2-(but-2-enoylamino)-3-phenylpropanoic acid
CID 54470375
3-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18233447
(3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 142666742
3-amino-4-[[4-amino-1-[(1-carboxy-2-phenylethyl)amino]-1,4-dioxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18219411

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid (CID 70055914) is (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid is NN=Cc1ccc(NC(=O)C=CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid?
The InChIKey is MKMCIJHOPMFWRR-OALUTQOASA-N. The full InChI is InChI=1S/C24H25N5O7/c25-26-14-16-6-8-17(9-7-16)27-20(30)10-11-21(31)28-18(13-22(32)33)23(34)29-19(24(35)36)12-15-4-2-1-3-5-15/h1-11,14,18-19H,12-13,25H2,(H,27,30)(H,28,31)(H,29,34)(H,32,33)(H,35,36)/t18-,19-/m0/s1.
What are the key properties of (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid has a molecular weight of 495.49 g/mol, XLogP of 0.25, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-3-[[4-(4-methanehydrazonoylanilino)-4-oxobut-2-enoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 70055914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).