(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid

C22H25N7O7 — CID 15234496

IUPAC(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(N)=Nc1ccc(NC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H25N7O7/c23-21(24)26-13-6-8-14(9-7-13)27-22(36)25-11-16(30)28-15(10-17(31)32)19(33)29-18(20(34)35)12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,28,30)(H,29,33)(H,31,32)(H,34,35)(H4,23,24,26)(H2,25,27,36)/t15-,18-/m0/s1
InChIKeyUZOUSQJBJOQVDE-YJBOKZPZSA-N
MW499.48 g/mol
LogP-0.39
Rot. Bonds11

About (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid

(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid (PubChem CID 15234496) has the molecular formula C22H25N7O7 and a molecular weight of 499.48 g/mol. Its IUPAC name is (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid
PubChem CID15234496
Molecular FormulaC22H25N7O7
Molecular Weight499.48 g/mol
Exact Mass499.18
IUPAC Name(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid
SMILESNC(N)=Nc1ccc(NC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C22H25N7O7/c23-21(24)26-13-6-8-14(9-7-13)27-22(36)25-11-16(30)28-15(10-17(31)32)19(33)29-18(20(34)35)12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,28,30)(H,29,33)(H,31,32)(H,34,35)(H4,23,24,26)(H2,25,27,36)/t15-,18-/m0/s1
InChIKeyUZOUSQJBJOQVDE-YJBOKZPZSA-N
XLogP-0.39
TPSA238.33 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.48
LogP ≤ 5-0.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[[2-[(4-methanehydrazonoylphenyl)carbamoylamino]acetyl]amino]-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxobutanoic acid
CID 142666742
(3S)-4-[[(1S)-2-methoxy-2-oxo-1-phenylethyl]amino]-4-oxo-3-[[2-[[4-[(phenylmethoxycarbonylhydrazinylidene)methyl]phenyl]carbamoylamino]acetyl]amino]butanoic acid
CID 142666751
4-(diaminomethylideneamino)-N-[2-[[(2S)-3-hydroxy-2-[(4-phenoxyphenyl)carbamoylamino]propanoyl]amino]acetyl]benzamide
CID 69462645
(3S)-3-amino-4-[[carboxy(phenyl)methyl]amino]-4-oxobutanoic acid
CID 139799489
3-[4-[[4-(diaminomethylideneamino)benzoyl]amino]phenyl]sulfonyl-3-phenylpropanoic acid
CID 22268440
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
(2R)-2-[[2-(ethylamino)-2-oxoethyl]carbamoylamino]-2-phenylacetic acid
CID 61203429
2-[[2-[(4-bromophenyl)carbamoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 126520515
2-[(4-bromophenyl)carbamoylamino]-2-phenylacetic acid
CID 61189471
2-[[2-(phenylcarbamoylamino)acetyl]amino]propanoic acid
CID 43170816
(2R)-2-acetamido-2-[3-(diaminomethylideneamino)phenyl]acetic acid
CID 70415921
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
CID 103871039

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid (CID 15234496) is (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid is NC(N)=Nc1ccc(NC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)c2ccccc2)cc1.
What is the InChIKey of (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid?
The InChIKey is UZOUSQJBJOQVDE-YJBOKZPZSA-N. The full InChI is InChI=1S/C22H25N7O7/c23-21(24)26-13-6-8-14(9-7-13)27-22(36)25-11-16(30)28-15(10-17(31)32)19(33)29-18(20(34)35)12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,28,30)(H,29,33)(H,31,32)(H,34,35)(H4,23,24,26)(H2,25,27,36)/t15-,18-/m0/s1.
What are the key properties of (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 499.48 g/mol, XLogP of -0.39, 11 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(S)-carboxy(phenyl)methyl]amino]-3-[[2-[[4-(diaminomethylideneamino)phenyl]carbamoylamino]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 15234496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).