(3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid

C15H20N4O5 — CID 70061469

IUPAC(3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid
SMILESNN=Cc1ccc(NC(=O)CCC(=O)N[C@H](CO)CC(=O)O)cc1
InChIInChI=1S/C15H20N4O5/c16-17-8-10-1-3-11(4-2-10)18-13(21)5-6-14(22)19-12(9-20)7-15(23)24/h1-4,8,12,20H,5-7,9,16H2,(H,18,21)(H,19,22)(H,23,24)/t12-/m0/s1
InChIKeyUIPJYDXZIICCIL-LBPRGKRZSA-N
MW336.35 g/mol
LogP-0.35
Rot. Bonds9

About (3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid

(3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid (PubChem CID 70061469) has the molecular formula C15H20N4O5 and a molecular weight of 336.35 g/mol. Its IUPAC name is (3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid
PubChem CID70061469
Molecular FormulaC15H20N4O5
Molecular Weight336.35 g/mol
Exact Mass336.14
IUPAC Name(3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid
SMILESNN=Cc1ccc(NC(=O)CCC(=O)N[C@H](CO)CC(=O)O)cc1
InChIInChI=1S/C15H20N4O5/c16-17-8-10-1-3-11(4-2-10)18-13(21)5-6-14(22)19-12(9-20)7-15(23)24/h1-4,8,12,20H,5-7,9,16H2,(H,18,21)(H,19,22)(H,23,24)/t12-/m0/s1
InChIKeyUIPJYDXZIICCIL-LBPRGKRZSA-N
XLogP-0.35
TPSA154.11 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid
CID 70063052
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-methoxyhexanoic acid
CID 67877292
N'-(2,4-dimethylpentan-3-yl)-N-(4-methanehydrazonoylphenyl)butanediamide
CID 142639904
N,N'-bis(4-methanehydrazonoylphenyl)heptanediamide
CID 68508823
3-cyclopropyl-2-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]propanoic acid
CID 70210728
3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]oxy-3-oxopropanoic acid
CID 173253547
ethyl 3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]-5-trimethylsilylpent-4-ynoate
CID 70061349
N'-(4-methanehydrazonoylphenyl)-N-propylbutanediamide
CID 142639898
[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino] 2-(3,4-difluorophenyl)propanoate
CID 173251422
4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid
CID 135609066
3-[[2-[(4-methanehydrazonoylphenyl)carbamoyl]cyclobutanecarbonyl]amino]-3-phenylpropanoic acid
CID 67877386
(3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 142666742

Frequently Asked Questions

What is the IUPAC name of (3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of (3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid (CID 70061469) is (3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for (3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for (3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid is NN=Cc1ccc(NC(=O)CCC(=O)N[C@H](CO)CC(=O)O)cc1.
What is the InChIKey of (3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is UIPJYDXZIICCIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H20N4O5/c16-17-8-10-1-3-11(4-2-10)18-13(21)5-6-14(22)19-12(9-20)7-15(23)24/h1-4,8,12,20H,5-7,9,16H2,(H,18,21)(H,19,22)(H,23,24)/t12-/m0/s1.
What are the key properties of (3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid?
(3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 336.35 g/mol, XLogP of -0.35, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 70061469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).