ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate

C16H30N2O3 — CID 157337378

IUPACethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate
SMILESCCOC(=O)[C@H](CC1CCCC1)NC(=O)[C@@H](N)C(C)CC
InChIInChI=1S/C16H30N2O3/c1-4-11(3)14(17)15(19)18-13(16(20)21-5-2)10-12-8-6-7-9-12/h11-14H,4-10,17H2,1-3H3,(H,18,19)/t11?,13-,14-/m0/s1
InChIKeySNBQIROXJCEQQZ-VNXPTHQBSA-N
MW298.43 g/mol
LogP1.99
Rot. Bonds8

About ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate

ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate (PubChem CID 157337378) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate
PubChem CID157337378
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nameethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate
SMILESCCOC(=O)[C@H](CC1CCCC1)NC(=O)[C@@H](N)C(C)CC
InChIInChI=1S/C16H30N2O3/c1-4-11(3)14(17)15(19)18-13(16(20)21-5-2)10-12-8-6-7-9-12/h11-14H,4-10,17H2,1-3H3,(H,18,19)/t11?,13-,14-/m0/s1
InChIKeySNBQIROXJCEQQZ-VNXPTHQBSA-N
XLogP1.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(2-amino-3-methylpentanoyl)amino]-3-pyrrolidin-2-ylpropanoate
CID 75282012
(2S,3S)-2-amino-N-(1-cyclobutylethyl)-3-methylpentanamide
CID 103950949
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-cyclohexylpropanoic acid
CID 10635767
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468
ethyl 3-(cyclopentylmethylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 63120109
(2R,3R)-2-amino-N-[(2S)-butan-2-yl]-3-methylpentanamide
CID 93001596
methyl 2-[(2-amino-3-methylpentanoyl)amino]butanoate
CID 119709055
2-amino-N-(3-cyclohexylpropyl)-3-methylpentanamide
CID 119724279
2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-(oxolan-2-yl)propanoic acid
CID 70219183
ethyl (2S)-2-amino-3-cyclohexylpropanoate;hydrochloride
CID 67876797
2-amino-N-[1-(cyclopropylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 113407095
(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-[[(2R)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
CID 88519448

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate?
The IUPAC name of ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate (CID 157337378) is ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate.
What is the SMILES notation for ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate?
The canonical SMILES for ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate is CCOC(=O)[C@H](CC1CCCC1)NC(=O)[C@@H](N)C(C)CC.
What is the InChIKey of ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate?
The InChIKey is SNBQIROXJCEQQZ-VNXPTHQBSA-N. The full InChI is InChI=1S/C16H30N2O3/c1-4-11(3)14(17)15(19)18-13(16(20)21-5-2)10-12-8-6-7-9-12/h11-14H,4-10,17H2,1-3H3,(H,18,19)/t11?,13-,14-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate?
ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate has a molecular weight of 298.43 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(2S)-2-amino-3-methylpentanoyl]amino]-3-cyclopentylpropanoate is sourced from PubChem (CID 157337378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).