2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid

C12H24BN5O5 — CID 163884137

IUPAC2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid
SMILESNC(N)=NCCC[C@@H](N)C(=O)NC1CCC(CC(=O)O)OB1O
InChIInChI=1S/C12H24BN5O5/c14-8(2-1-5-17-12(15)16)11(21)18-9-4-3-7(6-10(19)20)23-13(9)22/h7-9,22H,1-6,14H2,(H,18,21)(H,19,20)(H4,15,16,17)/t7?,8-,9?/m1/s1
InChIKeyPVWCTBIGPMGDHO-QJAFJHJLSA-N
MW329.17 g/mol
LogP-2.47
Rot. Bonds8

About 2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid

2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid (PubChem CID 163884137) has the molecular formula C12H24BN5O5 and a molecular weight of 329.17 g/mol. Its IUPAC name is 2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid
PubChem CID163884137
Molecular FormulaC12H24BN5O5
Molecular Weight329.17 g/mol
Exact Mass329.19
IUPAC Name2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid
SMILESNC(N)=NCCC[C@@H](N)C(=O)NC1CCC(CC(=O)O)OB1O
InChIInChI=1S/C12H24BN5O5/c14-8(2-1-5-17-12(15)16)11(21)18-9-4-3-7(6-10(19)20)23-13(9)22/h7-9,22H,1-6,14H2,(H,18,21)(H,19,20)(H4,15,16,17)/t7?,8-,9?/m1/s1
InChIKeyPVWCTBIGPMGDHO-QJAFJHJLSA-N
XLogP-2.47
TPSA186.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.17
LogP ≤ 5-2.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-5-(diaminomethylideneamino)-N-(1-propan-2-ylpiperidin-4-yl)pentanamide
CID 138741981
2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetic acid;hydrochloride
CID 133113849
2-[(3R,6S)-3-[[2-(3,5-difluorophenyl)acetyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid
CID 56838209
[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]urea
CID 54323460
(5S)-5-amino-8-(diaminomethylideneamino)-4-oxooctanoic acid
CID 137349850
(2S)-2-amino-N-butyl-5-(diaminomethylideneamino)pentanamide
CID 22801050
2-[[2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 101098394
2-[[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 164549554
potassium 2-amino-5-(diaminomethylideneamino)pentanoic acid
CID 22005786
(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;methane
CID 146220305
(2R)-2-amino-5-(diamino(113C)methylideneamino)(1,2,3,4,5-13C5)pentanoic acid;hydrochloride
CID 135705200
2-amino-5-(diaminomethylideneamino)pentanoic acid;cerium
CID 86698939

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid?
The IUPAC name of 2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid (CID 163884137) is 2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid.
What is the SMILES notation for 2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid?
The canonical SMILES for 2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid is NC(N)=NCCC[C@@H](N)C(=O)NC1CCC(CC(=O)O)OB1O.
What is the InChIKey of 2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid?
The InChIKey is PVWCTBIGPMGDHO-QJAFJHJLSA-N. The full InChI is InChI=1S/C12H24BN5O5/c14-8(2-1-5-17-12(15)16)11(21)18-9-4-3-7(6-10(19)20)23-13(9)22/h7-9,22H,1-6,14H2,(H,18,21)(H,19,20)(H4,15,16,17)/t7?,8-,9?/m1/s1.
What are the key properties of 2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid?
2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid has a molecular weight of 329.17 g/mol, XLogP of -2.47, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-2-hydroxyoxaborinan-6-yl]acetic acid is sourced from PubChem (CID 163884137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).