(2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid

C10H16N4O3 — CID 61209878

IUPAC(2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1cn[nH]c1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-3-6(2)8(9(15)16)14-10(17)13-7-4-11-12-5-7/h4-6,8H,3H2,1-2H3,(H,11,12)(H,15,16)(H2,13,14,17)/t6?,8-/m0/s1
InChIKeyKPUOCVNYOUHCHE-XDKWHASVSA-N
MW240.26 g/mol
LogP1.03
Rot. Bonds5

About (2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid

(2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid (PubChem CID 61209878) has the molecular formula C10H16N4O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is (2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid
PubChem CID61209878
Molecular FormulaC10H16N4O3
Molecular Weight240.26 g/mol
Exact Mass240.12
IUPAC Name(2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1cn[nH]c1)C(=O)O
InChIInChI=1S/C10H16N4O3/c1-3-6(2)8(9(15)16)14-10(17)13-7-4-11-12-5-7/h4-6,8H,3H2,1-2H3,(H,11,12)(H,15,16)(H2,13,14,17)/t6?,8-/m0/s1
InChIKeyKPUOCVNYOUHCHE-XDKWHASVSA-N
XLogP1.03
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
CID 107589293
4-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid
CID 61209823
(2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid
CID 62902522
2-methyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid
CID 62671333
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
2-[(9,10-dioxoanthracen-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 4966865
1-(1H-pyrazol-4-yl)-3-[(1S)-1-pyridin-4-ylethyl]urea
CID 95130503
(2R)-2-(1H-pyrazol-4-ylcarbamoylamino)hexanedioic acid
CID 114007193

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid (CID 61209878) is (2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid is CCC(C)[C@H](NC(=O)Nc1cn[nH]c1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid?
The InChIKey is KPUOCVNYOUHCHE-XDKWHASVSA-N. The full InChI is InChI=1S/C10H16N4O3/c1-3-6(2)8(9(15)16)14-10(17)13-7-4-11-12-5-7/h4-6,8H,3H2,1-2H3,(H,11,12)(H,15,16)(H2,13,14,17)/t6?,8-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid?
(2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid has a molecular weight of 240.26 g/mol, XLogP of 1.03, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 61209878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).