(2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid

C13H24N2O3 — CID 103997545

IUPAC(2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCC(C)C1CC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-8(2)11(12(16)17)15-13(18)14-7-9(3)10-5-6-10/h8-11H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18)/t8-,9?,11-/m0/s1
InChIKeyZOMXVPSAOMSOIA-QCZWPSDZSA-N
MW256.35 g/mol
LogP1.83
Rot. Bonds7

About (2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid

(2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 103997545) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is (2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid
PubChem CID103997545
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name(2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)NCC(C)C1CC1)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-8(2)11(12(16)17)15-13(18)14-7-9(3)10-5-6-10/h8-11H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18)/t8-,9?,11-/m0/s1
InChIKeyZOMXVPSAOMSOIA-QCZWPSDZSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198672
(2S)-2-(1-cyclopropylethylcarbamoylamino)-3-methylpentanoic acid
CID 61198501
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
(2S)-3-methyl-2-[[2-(thian-4-yl)acetyl]amino]pentanoic acid
CID 83145180
3-methyl-2-(thiolan-3-ylmethylcarbamoylamino)pentanoic acid
CID 107297553
(2S)-2-(2,2-dicyclopropylethylcarbamoylamino)-3-methylbutanoic acid
CID 79013638
2-cyclohexyl-2-(2-cyclopropylpropylcarbamoylamino)acetic acid
CID 103997560
(2S)-3-methyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoylamino]pentanoic acid
CID 63960300
(2S,3S)-3-methyl-2-(oxan-4-ylmethylcarbamoylamino)pentanoic acid
CID 63705569
2-(cyclohexylcarbamoylamino)-3-methylpentanoic acid
CID 4269687
(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
CID 110837216

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid (CID 103997545) is (2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)NCC(C)C1CC1)C(=O)O.
What is the InChIKey of (2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is ZOMXVPSAOMSOIA-QCZWPSDZSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-8(2)11(12(16)17)15-13(18)14-7-9(3)10-5-6-10/h8-11H,4-7H2,1-3H3,(H,16,17)(H2,14,15,18)/t8-,9?,11-/m0/s1.
What are the key properties of (2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(2-cyclopropylpropylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 103997545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).