(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid

C11H16N4O3 — CID 107589293

IUPAC(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1cncnc1)C(=O)O
InChIInChI=1S/C11H16N4O3/c1-3-7(2)9(10(16)17)15-11(18)14-8-4-12-6-13-5-8/h4-7,9H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t7?,9-/m0/s1
InChIKeyCUWPDDKCVVQIHY-NETXQHHPSA-N
MW252.27 g/mol
LogP1.10
Rot. Bonds5

About (2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid

(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid (PubChem CID 107589293) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
PubChem CID107589293
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
SMILESCCC(C)[C@H](NC(=O)Nc1cncnc1)C(=O)O
InChIInChI=1S/C11H16N4O3/c1-3-7(2)9(10(16)17)15-11(18)14-8-4-12-6-13-5-8/h4-7,9H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t7?,9-/m0/s1
InChIKeyCUWPDDKCVVQIHY-NETXQHHPSA-N
XLogP1.10
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-methyl-2-(1H-pyrazol-4-ylcarbamoylamino)pentanoic acid
CID 61209878
(2S,3S)-3-methyl-2-[(1-propan-2-ylpyrazol-4-yl)carbamoylamino]pentanoic acid
CID 62902522
(2S)-2-[(4-iodophenyl)carbamoylamino]-3-methylpentanoic acid
CID 61184651
(2S,3R)-2-[(4-acetylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 943801
(2S,3S)-3-methyl-2-[(3-methylphenyl)carbamoylamino]pentanoic acid
CID 28509192
(2S)-2-[(4-carbamoylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 61185112
3-methyl-2-[(4-phenoxyphenyl)carbamoylamino]pentanoic acid
CID 4517788
4-methyl-3-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
CID 107589431
(2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid
CID 107589159
(2S,3S)-3-methyl-2-[(3-propan-2-ylphenyl)carbamoylamino]pentanoic acid
CID 61194996
2-[(4-butylphenyl)carbamoylamino]-3-methylpentanoic acid
CID 3939200
(2S,3R)-2-[(3-methoxyphenyl)carbamoylamino]-3-methylpentanoic acid
CID 938942

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid (CID 107589293) is (2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid is CCC(C)[C@H](NC(=O)Nc1cncnc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid?
The InChIKey is CUWPDDKCVVQIHY-NETXQHHPSA-N. The full InChI is InChI=1S/C11H16N4O3/c1-3-7(2)9(10(16)17)15-11(18)14-8-4-12-6-13-5-8/h4-7,9H,3H2,1-2H3,(H,16,17)(H2,14,15,18)/t7?,9-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid?
(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.10, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 107589293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).