(2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid

C13H22N4O3 — CID 62902522

IUPAC(2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1cnn(C(C)C)c1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-5-9(4)11(12(18)19)16-13(20)15-10-6-14-17(7-10)8(2)3/h6-9,11H,5H2,1-4H3,(H,18,19)(H2,15,16,20)/t9-,11-/m0/s1
InChIKeyFSAJOEGBCCTOGR-ONGXEEELSA-N
MW282.34 g/mol
LogP2.08
Rot. Bonds6

About (2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid

(2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid (PubChem CID 62902522) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid
PubChem CID62902522
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name(2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)Nc1cnn(C(C)C)c1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-5-9(4)11(12(18)19)16-13(20)15-10-6-14-17(7-10)8(2)3/h6-9,11H,5H2,1-4H3,(H,18,19)(H2,15,16,20)/t9-,11-/m0/s1
InChIKeyFSAJOEGBCCTOGR-ONGXEEELSA-N
XLogP2.08
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]propanoic acid
CID 78918579
(2S)-4-methoxy-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 63305171
(2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid
CID 61209878
(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
CID 107589293
3,3-dimethyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62904639
4-amino-4-oxo-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62904110
(2S)-4-methylsulfanyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 62903759
(2R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-methylbutanoic acid
CID 79009865
(2S,3R)-2-[(1-ethylpyrazol-4-yl)carbamoylamino]-3-hydroxybutanoic acid
CID 104965883
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
2-bromo-N-(1-propan-2-ylpyrazol-4-yl)butanamide
CID 62904075
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid?
The IUPAC name of (2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid (CID 62902522) is (2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid.
What is the SMILES notation for (2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid?
The canonical SMILES for (2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid is CC[C@H](C)[C@H](NC(=O)Nc1cnn(C(C)C)c1)C(=O)O.
What is the InChIKey of (2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid?
The InChIKey is FSAJOEGBCCTOGR-ONGXEEELSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-9(4)11(12(18)19)16-13(20)15-10-6-14-17(7-10)8(2)3/h6-9,11H,5H2,1-4H3,(H,18,19)(H2,15,16,20)/t9-,11-/m0/s1.
What are the key properties of (2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid?
(2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid has a molecular weight of 282.34 g/mol, XLogP of 2.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid is sourced from PubChem (CID 62902522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).