(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid

C11H22N2O3 — CID 61188822

IUPAC(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C11H22N2O3/c1-5-7(3)9(10(14)15)13-11(16)12-8(4)6-2/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/t7-,8?,9-/m0/s1
InChIKeyOKWJEGORSCGSAZ-SMOXQLQSSA-N
MW230.31 g/mol
LogP1.58
Rot. Bonds6

About (2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid

(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid (PubChem CID 61188822) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
PubChem CID61188822
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid
SMILESCCC(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)CC
InChIInChI=1S/C11H22N2O3/c1-5-7(3)9(10(14)15)13-11(16)12-8(4)6-2/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/t7-,8?,9-/m0/s1
InChIKeyOKWJEGORSCGSAZ-SMOXQLQSSA-N
XLogP1.58
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-(pentan-2-ylcarbamoylamino)pentanoic acid
CID 61183090
(2S,3R)-2-(butan-2-ylcarbamoylamino)-3-hydroxybutanoic acid
CID 104965693
(2S,3S)-3-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 54955257
3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479062
(2S)-3-methyl-2-(octan-2-ylcarbamoylamino)pentanoic acid
CID 61479063
(2S)-3-methyl-2-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)pentanoic acid
CID 61475973
(2S)-2-(3-ethylpentan-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 63844080
2-(carboxyamino)-3-methylpentanoic acid
CID 19101858
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
2-(but-3-yn-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 114418650
2-[(1-ethoxy-1-oxopropan-2-yl)carbamoylamino]-3-methylpentanoic acid
CID 61498748
(2S)-2-(but-3-en-2-ylcarbamoylamino)-3-methylpentanoic acid
CID 104864756

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid (CID 61188822) is (2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid is CCC(C)NC(=O)N[C@H](C(=O)O)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid?
The InChIKey is OKWJEGORSCGSAZ-SMOXQLQSSA-N. The full InChI is InChI=1S/C11H22N2O3/c1-5-7(3)9(10(14)15)13-11(16)12-8(4)6-2/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/t7-,8?,9-/m0/s1.
What are the key properties of (2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid?
(2S,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid has a molecular weight of 230.31 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,3S)-2-(butan-2-ylcarbamoylamino)-3-methylpentanoic acid is sourced from PubChem (CID 61188822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).