(2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid

C12H17N3O4 — CID 10611874

IUPAC(2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1cncc(N)c1)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-7(2)10(11(16)17)15-12(18)19-6-8-3-9(13)5-14-4-8/h3-5,7,10H,6,13H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyNFLPYJBQPPAGLJ-JTQLQIEISA-N
MW267.28 g/mol
LogP1.00
Rot. Bonds5

About (2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid

(2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid (PubChem CID 10611874) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is (2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid
PubChem CID10611874
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name(2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)OCc1cncc(N)c1)C(=O)O
InChIInChI=1S/C12H17N3O4/c1-7(2)10(11(16)17)15-12(18)19-6-8-3-9(13)5-14-4-8/h3-5,7,10H,6,13H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1
InChIKeyNFLPYJBQPPAGLJ-JTQLQIEISA-N
XLogP1.00
TPSA114.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoic acid
CID 22903368
(2S)-3-methyl-2-[(4-methylphenyl)methoxycarbonylamino]butanoic acid
CID 54315643
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
3-methyl-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]butanoic acid
CID 165413281
methyl 3-methyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 22910259
(2S)-2-(phenylmethoxycarbonylamino)-3-propan-2-ylbutanedioic acid
CID 57299985
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
3-methyl-2-[(6-methyl-2-pyridinyl)methoxycarbonylamino]butanoic acid
CID 18939663
(2R)-3-methyl-2-[[3-phenyl-2-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]butanoic acid
CID 21149114
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2S,3R,4S)-4-hydroxy-3-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 58703506

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid (CID 10611874) is (2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)OCc1cncc(N)c1)C(=O)O.
What is the InChIKey of (2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid?
The InChIKey is NFLPYJBQPPAGLJ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7(2)10(11(16)17)15-12(18)19-6-8-3-9(13)5-14-4-8/h3-5,7,10H,6,13H2,1-2H3,(H,15,18)(H,16,17)/t10-/m0/s1.
What are the key properties of (2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid?
(2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid has a molecular weight of 267.28 g/mol, XLogP of 1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-amino-3-pyridinyl)methoxycarbonylamino]-3-methylbutanoic acid is sourced from PubChem (CID 10611874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).