(2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate

C11H21N2O3- — CID 7529479

IUPAC(2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate
SMILESCC[C@@H](C)NC(=O)N[C@@H](CC(C)C)C(=O)[O-]
InChIInChI=1S/C11H22N2O3/c1-5-8(4)12-11(16)13-9(10(14)15)6-7(2)3/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/p-1/t8-,9+/m1/s1
InChIKeyGQSHCXPRESFZAS-BDAKNGLRSA-M
MW229.30 g/mol
LogP0.25
Rot. Bonds6

About (2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate

(2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate (PubChem CID 7529479) has the molecular formula C11H21N2O3- and a molecular weight of 229.30 g/mol. Its IUPAC name is (2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate.

Molecular Properties

Compound Name(2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate
PubChem CID7529479
Molecular FormulaC11H21N2O3-
Molecular Weight229.30 g/mol
Exact Mass229.16
IUPAC Name(2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate
SMILESCC[C@@H](C)NC(=O)N[C@@H](CC(C)C)C(=O)[O-]
InChIInChI=1S/C11H22N2O3/c1-5-8(4)12-11(16)13-9(10(14)15)6-7(2)3/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/p-1/t8-,9+/m1/s1
InChIKeyGQSHCXPRESFZAS-BDAKNGLRSA-M
XLogP0.25
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-methyl-2-(2-methylpropylcarbamoylamino)pentanoate
CID 7680380
(2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-4-methylpentanoate
CID 6992389
(2S)-2-(cyclopentylcarbamoylamino)-4-methylpentanoate
CID 6956773
(2S)-2-[(4-ethylphenyl)carbamoylamino]-4-methylpentanoate
CID 6956369
(2S)-2-(butan-2-ylcarbamoylamino)pentanoic acid
CID 107565859
2-(butan-2-ylcarbamoylamino)-3-methoxypropanoic acid
CID 81084433
(2S)-4-methyl-2-(6-methylheptan-2-ylcarbamoylamino)pentanoic acid
CID 61471236
(2R)-4-methyl-2-(3-methylpentan-2-ylcarbamoylamino)pentanoic acid
CID 78976356
2-[[2-[(2-azaniumyl-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoate
CID 23276218
(2S)-2-[[(4S)-4-azaniumyl-4-carboxylatobutanoyl]amino]-4-methylpentanoate
CID 7009565
(2S)-2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylpentanoate
CID 6956422
N-[(2R)-butan-2-yl]-2-methylbutanamide
CID 88542995

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate?
The IUPAC name of (2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate (CID 7529479) is (2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate.
What is the SMILES notation for (2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate?
The canonical SMILES for (2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate is CC[C@@H](C)NC(=O)N[C@@H](CC(C)C)C(=O)[O-].
What is the InChIKey of (2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate?
The InChIKey is GQSHCXPRESFZAS-BDAKNGLRSA-M. The full InChI is InChI=1S/C11H22N2O3/c1-5-8(4)12-11(16)13-9(10(14)15)6-7(2)3/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/p-1/t8-,9+/m1/s1.
What are the key properties of (2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate?
(2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate has a molecular weight of 229.30 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-butan-2-yl]carbamoylamino]-4-methylpentanoate is sourced from PubChem (CID 7529479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).