(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid

C11H20N2O3 — CID 61180924

IUPAC(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCC1CC1)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-3-7(2)9(10(14)15)13-11(16)12-6-8-4-5-8/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)/t7?,9-/m0/s1
InChIKeyDJOSUVGKRNPHFE-NETXQHHPSA-N
MW228.29 g/mol
LogP1.19
Rot. Bonds6

About (2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid

(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 61180924) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is (2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
PubChem CID61180924
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCC1CC1)C(=O)O
InChIInChI=1S/C11H20N2O3/c1-3-7(2)9(10(14)15)13-11(16)12-6-8-4-5-8/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)/t7?,9-/m0/s1
InChIKeyDJOSUVGKRNPHFE-NETXQHHPSA-N
XLogP1.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 63705569
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
(2S)-3-methyl-2-[(2-methylcyclopentyl)methylcarbamoylamino]pentanoic acid
CID 107419825
2-[(4-ethylcyclohexyl)carbamoylamino]-3-methylpentanoic acid
CID 61468155
(2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid
CID 103997545
(2S,3S)-2-(2-cyclohexylethylcarbamoylamino)-3-methylpentanoic acid
CID 61206115
(2S,3S)-3-methyl-2-(thian-2-ylmethylcarbamoylamino)pentanoic acid
CID 80612091
2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672
(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198501
(2S,3S)-2-(3-cyclopropylpropanoylamino)-3-methylpentanoic acid
CID 103790464
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 40742726

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid (CID 61180924) is (2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)NCC1CC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is DJOSUVGKRNPHFE-NETXQHHPSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-3-7(2)9(10(14)15)13-11(16)12-6-8-4-5-8/h7-9H,3-6H2,1-2H3,(H,14,15)(H2,12,13,16)/t7?,9-/m0/s1.
What are the key properties of (2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid?
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 228.29 g/mol, XLogP of 1.19, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 61180924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).