(2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid

C11H16N4O3 — CID 107589159

IUPAC(2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cncnc1)C(=O)O
InChIInChI=1S/C11H16N4O3/c1-2-3-4-9(10(16)17)15-11(18)14-8-5-12-7-13-6-8/h5-7,9H,2-4H2,1H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyIWMWTCRDICDIGV-VIFPVBQESA-N
MW252.27 g/mol
LogP1.24
Rot. Bonds6

About (2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid

(2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid (PubChem CID 107589159) has the molecular formula C11H16N4O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is (2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid
PubChem CID107589159
Molecular FormulaC11H16N4O3
Molecular Weight252.27 g/mol
Exact Mass252.12
IUPAC Name(2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)Nc1cncnc1)C(=O)O
InChIInChI=1S/C11H16N4O3/c1-2-3-4-9(10(16)17)15-11(18)14-8-5-12-7-13-6-8/h5-7,9H,2-4H2,1H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1
InChIKeyIWMWTCRDICDIGV-VIFPVBQESA-N
XLogP1.24
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-methoxy-3-pyridinyl)carbamoylamino]hexanoic acid
CID 61188738
(2S)-3-methyl-2-(pyrimidin-5-ylcarbamoylamino)pentanoic acid
CID 107589293
2-[(1-methylpyrazol-4-yl)carbamoylamino]pentanoic acid
CID 61198130
(2R)-2-[(5-methyl-3-pyridinyl)carbamoylamino]hexanedioic acid
CID 107841591
(2S)-2-[(2-ethylphenyl)carbamoylamino]hexanoic acid
CID 107145410
2-(pyridin-2-ylcarbamoylamino)hexanoic acid
CID 110491750
(2S)-2-[(3-ethyl-1-methylpyrazol-4-yl)carbamoylamino]hexanoic acid
CID 107464187
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
2-[(2,6-difluorophenyl)carbamoylamino]hexanoic acid
CID 61194249
5-methoxy-2-(pyridin-3-ylcarbamoylamino)pentanoic acid
CID 81086092
2-[(3-ethynylphenyl)carbamoylamino]hexanoic acid
CID 61188195
2-[(3-cyanophenyl)carbamoylamino]hexanoic acid
CID 43469991

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid (CID 107589159) is (2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid is CCCC[C@H](NC(=O)Nc1cncnc1)C(=O)O.
What is the InChIKey of (2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid?
The InChIKey is IWMWTCRDICDIGV-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N4O3/c1-2-3-4-9(10(16)17)15-11(18)14-8-5-12-7-13-6-8/h5-7,9H,2-4H2,1H3,(H,16,17)(H2,14,15,18)/t9-/m0/s1.
What are the key properties of (2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid?
(2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(pyrimidin-5-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 107589159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).