(2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid

C14H21N3O3 — CID 82749098

IUPAC(2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCCc1cccnc1CNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H21N3O3/c1-4-10-6-5-7-15-11(10)8-16-14(20)17-12(9(2)3)13(18)19/h5-7,9,12H,4,8H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyIPPUNLCQDNUDFR-LBPRGKRZSA-N
MW279.34 g/mol
LogP1.55
Rot. Bonds6

About (2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid

(2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid (PubChem CID 82749098) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid
PubChem CID82749098
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid
SMILESCCc1cccnc1CNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C14H21N3O3/c1-4-10-6-5-7-15-11(10)8-16-14(20)17-12(9(2)3)13(18)19/h5-7,9,12H,4,8H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1
InChIKeyIPPUNLCQDNUDFR-LBPRGKRZSA-N
XLogP1.55
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-4-methoxybutanoic acid
CID 82731415
4-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-2-hydroxybutanoic acid
CID 107840748
(2S)-3-methyl-2-(pyridazin-3-ylmethylcarbamoylamino)butanoic acid
CID 106897193
(2S)-2-[(4-ethylphenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 103995681
2-cyano-N-[(3-ethyl-2-pyridinyl)methyl]propanamide
CID 82737778
3-amino-N-[(3-ethyl-2-pyridinyl)methyl]butanamide
CID 82738689
1-cyclopropyl-3-[(3-ethyl-2-pyridinyl)methyl]urea
CID 116657152
(2S,3S)-2-[(2-ethylphenyl)methylcarbamoylamino]-3-methylpentanoic acid
CID 64696173
(2R)-3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 79010063
3-methyl-2-[(6-methyl-3-pyridinyl)methylcarbamoylamino]butanoic acid
CID 55139744
(2S)-3-methyl-2-(1,3-thiazol-2-ylmethylcarbamoylamino)butanoic acid
CID 54963020
3-methyl-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]butanoic acid
CID 114701387

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid (CID 82749098) is (2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid is CCc1cccnc1CNC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid?
The InChIKey is IPPUNLCQDNUDFR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-10-6-5-7-15-11(10)8-16-14(20)17-12(9(2)3)13(18)19/h5-7,9,12H,4,8H2,1-3H3,(H,18,19)(H2,16,17,20)/t12-/m0/s1.
What are the key properties of (2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid?
(2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-ethyl-2-pyridinyl)methylcarbamoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 82749098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).