(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid

C12H22N2O3 — CID 61198501

IUPAC(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC(C)C1CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-4-7(2)10(11(15)16)14-12(17)13-8(3)9-5-6-9/h7-10H,4-6H2,1-3H3,(H,15,16)(H2,13,14,17)/t7?,8?,10-/m0/s1
InChIKeyULVDDDGMAXPQSZ-KTOWXAHTSA-N
MW242.32 g/mol
LogP1.58
Rot. Bonds6

About (2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid

(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 61198501) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is (2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
PubChem CID61198501
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC(C)C1CC1)C(=O)O
InChIInChI=1S/C12H22N2O3/c1-4-7(2)10(11(15)16)14-12(17)13-8(3)9-5-6-9/h7-10H,4-6H2,1-3H3,(H,15,16)(H2,13,14,17)/t7?,8?,10-/m0/s1
InChIKeyULVDDDGMAXPQSZ-KTOWXAHTSA-N
XLogP1.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672
(2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid
CID 103997545
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 61188822
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
(2R)-2-(1-cyclobutylethylcarbamoylamino)-3-methylbutanoic acid
CID 104871393
(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
CID 110837216
2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
CID 4269687
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 63844080
3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090
2-(1-cyclopropylethylcarbamoylamino)pentanoic acid
CID 61198675
3-methyl-2-(7-oxabicyclo[2.2.1]heptan-2-ylcarbamoylamino)pentanoic acid
CID 80720622

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid (CID 61198501) is (2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)NC(C)C1CC1)C(=O)O.
What is the InChIKey of (2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is ULVDDDGMAXPQSZ-KTOWXAHTSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-7(2)10(11(15)16)14-12(17)13-8(3)9-5-6-9/h7-10H,4-6H2,1-3H3,(H,15,16)(H2,13,14,17)/t7?,8?,10-/m0/s1.
What are the key properties of (2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid?
(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 242.32 g/mol, XLogP of 1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 61198501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).