(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid

C11H19N5O3 — CID 155809964

IUPAC(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cn1cc(CN)nn1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-3-7(2)10(11(18)19)13-9(17)6-16-5-8(4-12)14-15-16/h5,7,10H,3-4,6,12H2,1-2H3,(H,13,17)(H,18,19)/t7-,10+/m1/s1
InChIKeyNQVJYYMGHGIAGT-XCBNKYQSSA-N
MW269.31 g/mol
LogP-0.65
Rot. Bonds7

About (2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid

(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid (PubChem CID 155809964) has the molecular formula C11H19N5O3 and a molecular weight of 269.31 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
PubChem CID155809964
Molecular FormulaC11H19N5O3
Molecular Weight269.31 g/mol
Exact Mass269.15
IUPAC Name(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cn1cc(CN)nn1)C(=O)O
InChIInChI=1S/C11H19N5O3/c1-3-7(2)10(11(18)19)13-9(17)6-16-5-8(4-12)14-15-16/h5,7,10H,3-4,6,12H2,1-2H3,(H,13,17)(H,18,19)/t7-,10+/m1/s1
InChIKeyNQVJYYMGHGIAGT-XCBNKYQSSA-N
XLogP-0.65
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]butanoic acid
CID 113314112
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylbutanoate
CID 115459149
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166
(2S,3R)-3-methyl-2-[[2-[4-[[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]methyl]triazol-1-yl]acetyl]amino]pentanoic acid
CID 155813028
2-[4-(aminomethyl)triazol-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 115459911
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-4-hydroxybutanoic acid
CID 113314121
2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-N-ethyl-N-methylpropanamide
CID 103109183
2-[4-(aminomethyl)triazol-1-yl]-N-(1-methoxypentan-2-yl)acetamide
CID 113314205
2-[4-(aminomethyl)triazol-1-yl]-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 115459105
2-[1-[2-(butan-2-ylamino)-2-oxoethyl]triazol-4-yl]acetic acid
CID 107461255
3-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-2-methoxypropanoic acid
CID 106109016
2-[4-(aminomethyl)triazol-1-yl]-N-(1-hydroxy-3-methoxypropan-2-yl)acetamide
CID 106188363

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid (CID 155809964) is (2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)Cn1cc(CN)nn1)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is NQVJYYMGHGIAGT-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H19N5O3/c1-3-7(2)10(11(18)19)13-9(17)6-16-5-8(4-12)14-15-16/h5,7,10H,3-4,6,12H2,1-2H3,(H,13,17)(H,18,19)/t7-,10+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 269.31 g/mol, XLogP of -0.65, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 155809964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).