(2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C13H15N5O3 — CID 114326240

IUPAC(2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCc1cc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)ccn1
InChIInChI=1S/C13H15N5O3/c14-5-9-3-8(1-2-16-9)12(19)18-11(13(20)21)4-10-6-15-7-17-10/h1-3,6-7,11H,4-5,14H2,(H,15,17)(H,18,19)(H,20,21)/t11-/m0/s1
InChIKeyMNZFLPOOGGKEER-NSHDSACASA-N
MW289.30 g/mol
LogP-0.31
Rot. Bonds6

About (2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 114326240) has the molecular formula C13H15N5O3 and a molecular weight of 289.30 g/mol. Its IUPAC name is (2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
PubChem CID114326240
Molecular FormulaC13H15N5O3
Molecular Weight289.30 g/mol
Exact Mass289.12
IUPAC Name(2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILESNCc1cc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)ccn1
InChIInChI=1S/C13H15N5O3/c14-5-9-3-8(1-2-16-9)12(19)18-11(13(20)21)4-10-6-15-7-17-10/h1-3,6-7,11H,4-5,14H2,(H,15,17)(H,18,19)(H,20,21)/t11-/m0/s1
InChIKeyMNZFLPOOGGKEER-NSHDSACASA-N
XLogP-0.31
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 5-0.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1H-imidazol-5-yl)-2-[(2-methylpyridine-4-carbonyl)amino]propanoic acid
CID 107864154
(2R)-2-[(3-amino-4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107813347
methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863386
(2R)-3-(1H-imidazol-5-yl)-2-(pyridine-3-carbonylamino)propanoic acid
CID 30051636
2-[(4-hydroxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 43184154
2-[(3-chlorobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16773784
2-[(4-bromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 16771532
(2R)-2-[(3,5-dibromobenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 107971712
3-(1H-imidazol-5-yl)-2-[(4-methylbenzoyl)amino]propanoic acid
CID 16778480
(2R)-2-[(3-bromo-4-methylbenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894327
2-[(3-ethoxybenzoyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 108801732
[4-[[(1R)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]carbamoyl]phenyl]-methylidyneazanium
CID 176831239

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The IUPAC name of (2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 114326240) is (2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.
What is the SMILES notation for (2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The canonical SMILES for (2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is NCc1cc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)ccn1.
What is the InChIKey of (2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
The InChIKey is MNZFLPOOGGKEER-NSHDSACASA-N. The full InChI is InChI=1S/C13H15N5O3/c14-5-9-3-8(1-2-16-9)12(19)18-11(13(20)21)4-10-6-15-7-17-10/h1-3,6-7,11H,4-5,14H2,(H,15,17)(H,18,19)(H,20,21)/t11-/m0/s1.
What are the key properties of (2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?
(2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 289.30 g/mol, XLogP of -0.31, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(aminomethyl)pyridine-4-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 114326240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).