(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid

C14H19N5O5 — CID 56629115

IUPAC(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)N[C@H](CO)CC(=O)O)c1
InChIInChI=1S/C14H19N5O5/c15-14(16)19-9-3-1-2-8(4-9)13(24)17-6-11(21)18-10(7-20)5-12(22)23/h1-4,10,20H,5-7H2,(H,17,24)(H,18,21)(H,22,23)(H4,15,16,19)/t10-/m0/s1
InChIKeyFHIJWNMOKCMHNL-JTQLQIEISA-N
MW337.34 g/mol
LogP-1.73
Rot. Bonds8

About (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid

(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid (PubChem CID 56629115) has the molecular formula C14H19N5O5 and a molecular weight of 337.34 g/mol. Its IUPAC name is (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
PubChem CID56629115
Molecular FormulaC14H19N5O5
Molecular Weight337.34 g/mol
Exact Mass337.14
IUPAC Name(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid
SMILESNC(N)=Nc1cccc(C(=O)NCC(=O)N[C@H](CO)CC(=O)O)c1
InChIInChI=1S/C14H19N5O5/c15-14(16)19-9-3-1-2-8(4-9)13(24)17-6-11(21)18-10(7-20)5-12(22)23/h1-4,10,20H,5-7H2,(H,17,24)(H,18,21)(H,22,23)(H4,15,16,19)/t10-/m0/s1
InChIKeyFHIJWNMOKCMHNL-JTQLQIEISA-N
XLogP-1.73
TPSA180.13 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.34
LogP ≤ 5-1.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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

2-[[3-(diaminomethylideneamino)benzoyl]amino]acetic acid
CID 22608274
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-(2-hydroxyethylamino)-4-oxobutanoic acid
CID 22608474
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-sulfanylphenyl)propanoic acid
CID 22608570
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxy-5-methylhexanoic acid
CID 20745219
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-5-(4-methylphenyl)sulfonylpentanoic acid
CID 22608610
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(3,5-dichloro-4-hydroxyphenyl)propanoic acid
CID 19357317
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2,3-dihydro-1H-pyrazol-3-yl)propanoic acid
CID 20745188
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(2-methylthiophen-3-yl)propanoic acid
CID 70202012
3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-3-(5-methylthiophen-2-yl)propanoic acid;molecular hydrogen
CID 157238699
3-(2-acetyloxy-3,5-dichlorophenyl)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]propanoic acid
CID 20745254
ethyl (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]pent-4-ynoate
CID 54039912

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid?
The IUPAC name of (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid (CID 56629115) is (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid.
What is the SMILES notation for (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid?
The canonical SMILES for (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid is NC(N)=Nc1cccc(C(=O)NCC(=O)N[C@H](CO)CC(=O)O)c1.
What is the InChIKey of (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid?
The InChIKey is FHIJWNMOKCMHNL-JTQLQIEISA-N. The full InChI is InChI=1S/C14H19N5O5/c15-14(16)19-9-3-1-2-8(4-9)13(24)17-6-11(21)18-10(7-20)5-12(22)23/h1-4,10,20H,5-7H2,(H,17,24)(H,18,21)(H,22,23)(H4,15,16,19)/t10-/m0/s1.
What are the key properties of (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid?
(3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid has a molecular weight of 337.34 g/mol, XLogP of -1.73, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4-hydroxybutanoic acid is sourced from PubChem (CID 56629115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).