(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid

C14H21N3O3 — CID 61198650

IUPAC(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC(C)c1cccnc1)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-4-9(2)12(13(18)19)17-14(20)16-10(3)11-6-5-7-15-8-11/h5-10,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/t9?,10?,12-/m0/s1
InChIKeyYCJIJSTWMUIPLU-CBINBANVSA-N
MW279.34 g/mol
LogP1.94
Rot. Bonds6

About (2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid

(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid (PubChem CID 61198650) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid
PubChem CID61198650
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC(C)c1cccnc1)C(=O)O
InChIInChI=1S/C14H21N3O3/c1-4-9(2)12(13(18)19)17-14(20)16-10(3)11-6-5-7-15-8-11/h5-10,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/t9?,10?,12-/m0/s1
InChIKeyYCJIJSTWMUIPLU-CBINBANVSA-N
XLogP1.94
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 ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-(pyridin-3-ylmethylcarbamoylamino)pentanoic acid
CID 4544659
2-methyl-3-(1-pyridin-3-ylethylcarbamoylamino)propanoic acid
CID 62670638
1-methyl-3-(1-pyridin-3-ylethyl)urea
CID 115576611
4-methoxy-2-(1-pyridin-3-ylethylcarbamoylamino)butanoic acid
CID 62480423
2-amino-3-methyl-N-[(1S)-1-pyridin-3-ylethyl]pentanamide
CID 81405246
2-(1-pyridin-3-ylethylcarbamoylamino)pentanedioic acid
CID 61197134
(2S,3S)-3-methyl-2-(1-phenylpropylcarbamoylamino)pentanoic acid
CID 62304220
3-methyl-2-pyridin-3-ylpentanoic acid
CID 80522853
(2S,3R)-3-methyl-2-[[(1S)-1-phenylethyl]carbamoylamino]pentanoate
CID 7559953
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848
2-(butan-2-ylamino)-N-(1-pyridin-3-ylethyl)acetamide
CID 60854286
2-(butan-2-ylamino)-N-[(1S)-1-pyridin-3-ylethyl]acetamide
CID 81404467

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid (CID 61198650) is (2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid is CCC(C)[C@H](NC(=O)NC(C)c1cccnc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid?
The InChIKey is YCJIJSTWMUIPLU-CBINBANVSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-4-9(2)12(13(18)19)17-14(20)16-10(3)11-6-5-7-15-8-11/h5-10,12H,4H2,1-3H3,(H,18,19)(H2,16,17,20)/t9?,10?,12-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid?
(2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1-pyridin-3-ylethylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 61198650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).