methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate

C12H22N2O4 — CID 126679555

IUPACmethyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C12H22N2O4/c1-18-12(17)9(7-15)14-11(16)10(13)8-5-3-2-4-6-8/h8-10,15H,2-7,13H2,1H3,(H,14,16)/t9-,10-/m0/s1
InChIKeySXASRFWOCLZHPC-UWVGGRQHSA-N
MW258.32 g/mol
LogP-0.46
Rot. Bonds5

About methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate (PubChem CID 126679555) has the molecular formula C12H22N2O4 and a molecular weight of 258.32 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate
PubChem CID126679555
Molecular FormulaC12H22N2O4
Molecular Weight258.32 g/mol
Exact Mass258.16
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate
SMILESCOC(=O)[C@H](CO)NC(=O)[C@@H](N)C1CCCCC1
InChIInChI=1S/C12H22N2O4/c1-18-12(17)9(7-15)14-11(16)10(13)8-5-3-2-4-6-8/h8-10,15H,2-7,13H2,1H3,(H,14,16)/t9-,10-/m0/s1
InChIKeySXASRFWOCLZHPC-UWVGGRQHSA-N
XLogP-0.46
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetate
CID 70702377
methyl 2-[(2-amino-3-cyclohexylpropanoyl)amino]-3-cyclohexylpropanoate
CID 171080468
methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-(3-hydroxyphenyl)propanoate;hydrochloride
CID 11639299
methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]-2-cyclohexylacetyl]amino]-3-hydroxypropanoate
CID 154984691
(2S)-2-amino-N-cyclobutyl-2-cyclohexylacetamide
CID 70337031
2-amino-2-cyclohexyl-N-methylacetamide
CID 66931955
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate
CID 101237851
2-amino-2-cyclohexyl-N-methylacetamide;hydrochloride
CID 66985507
2-amino-N-cyclopentyl-2-cyclopropylacetamide
CID 130870089
methyl (2S)-2-[[2-(cyclooctylamino)-2-oxoethyl]amino]-3-hydroxypropanoate
CID 95122445
(2S)-2-[(2-amino-2-cyclopentylacetyl)amino]-N-methoxy-N-methyl-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166722285
(2S)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-N-[(3S)-1-amino-4-oxopentan-3-yl]-3-hydroxybutanamide
CID 122467369

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate (CID 126679555) is methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate is COC(=O)[C@H](CO)NC(=O)[C@@H](N)C1CCCCC1.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate?
The InChIKey is SXASRFWOCLZHPC-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H22N2O4/c1-18-12(17)9(7-15)14-11(16)10(13)8-5-3-2-4-6-8/h8-10,15H,2-7,13H2,1H3,(H,14,16)/t9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate?
methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate has a molecular weight of 258.32 g/mol, XLogP of -0.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-2-cyclohexylacetyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 126679555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).