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

C10H18N2O3 — CID 663720

IUPAC(2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-3-6(2)8(9(13)14)12-10(15)11-7-4-5-7/h6-8H,3-5H2,1-2H3,(H,13,14)(H2,11,12,15)/t6?,8-/m0/s1
InChIKeyXTXIXRPBLQPNPR-XDKWHASVSA-N
MW214.26 g/mol
LogP0.95
Rot. Bonds5

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

(2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 663720) has the molecular formula C10H18N2O3 and a molecular weight of 214.26 g/mol. Its IUPAC name is (2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid
PubChem CID663720
Molecular FormulaC10H18N2O3
Molecular Weight214.26 g/mol
Exact Mass214.13
IUPAC Name(2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)[C@H](NC(=O)NC1CC1)C(=O)O
InChIInChI=1S/C10H18N2O3/c1-3-6(2)8(9(13)14)12-10(15)11-7-4-5-7/h6-8H,3-5H2,1-2H3,(H,13,14)(H2,11,12,15)/t6?,8-/m0/s1
InChIKeyXTXIXRPBLQPNPR-XDKWHASVSA-N
XLogP0.95
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid (CID 663720) is (2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid is CCC(C)[C@H](NC(=O)NC1CC1)C(=O)O.
What is the InChIKey of (2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is XTXIXRPBLQPNPR-XDKWHASVSA-N. The full InChI is InChI=1S/C10H18N2O3/c1-3-6(2)8(9(13)14)12-10(15)11-7-4-5-7/h6-8H,3-5H2,1-2H3,(H,13,14)(H2,11,12,15)/t6?,8-/m0/s1.
What are the key properties of (2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid?
(2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 214.26 g/mol, XLogP of 0.95, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(cyclopropylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 663720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).