(2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate

C21H32N2O6 — CID 22788826

IUPAC(2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)OC1(C)CCCCC1.C[C@H](N)C(=O)O
InChIInChI=1S/C18H25NO4.C3H7NO2/c1-18(11-7-4-8-12-18)23-17(21)19-15(16(20)22-2)13-14-9-5-3-6-10-14;1-2(4)3(5)6/h3,5-6,9-10,15H,4,7-8,11-13H2,1-2H3,(H,19,21);2H,4H2,1H3,(H,5,6)/t15-;2-/m00/s1
InChIKeyVHFMEHRRURZYAS-FNCXWYLWSA-N
MW408.50 g/mol
LogP2.64
Rot. Bonds6

About (2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate

(2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate (PubChem CID 22788826) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is (2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Name(2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate
PubChem CID22788826
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC Name(2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)OC1(C)CCCCC1.C[C@H](N)C(=O)O
InChIInChI=1S/C18H25NO4.C3H7NO2/c1-18(11-7-4-8-12-18)23-17(21)19-15(16(20)22-2)13-14-9-5-3-6-10-14;1-2(4)3(5)6/h3,5-6,9-10,15H,4,7-8,11-13H2,1-2H3,(H,19,21);2H,4H2,1H3,(H,5,6)/t15-;2-/m00/s1
InChIKeyVHFMEHRRURZYAS-FNCXWYLWSA-N
XLogP2.64
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-2-[[1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxycyclohexanecarbonyl]amino]-3-phenylpropanoate
CID 102517152
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamothioic S-acid
CID 89345339
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
methyl 2-[(5-methylfuran-2-yl)methoxycarbonylamino]-3-phenylpropanoate
CID 177478576
methyl 3-phenyl-2-[(4-phenylphenyl)methoxycarbonylamino]propanoate
CID 12990920
(2S)-2-aminopropanoic acid;(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 67559512
(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
methyl 3-[4-(hydroxymethyl)phenyl]-2-(phenylmethoxycarbonylamino)propanoate
CID 67401665
methyl 3-(4-ethylphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 59585305
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of (2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate (CID 22788826) is (2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for (2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for (2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)OC1(C)CCCCC1.C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate?
The InChIKey is VHFMEHRRURZYAS-FNCXWYLWSA-N. The full InChI is InChI=1S/C18H25NO4.C3H7NO2/c1-18(11-7-4-8-12-18)23-17(21)19-15(16(20)22-2)13-14-9-5-3-6-10-14;1-2(4)3(5)6/h3,5-6,9-10,15H,4,7-8,11-13H2,1-2H3,(H,19,21);2H,4H2,1H3,(H,5,6)/t15-;2-/m00/s1.
What are the key properties of (2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate?
(2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate has a molecular weight of 408.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopropanoic acid;methyl (2S)-2-[(1-methylcyclohexyl)oxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 22788826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).