sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate

C17H23N2NaO3 — CID 23672180

IUPACsodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate
SMILESCNC(=O)C1(N[C@@H](Cc2ccccc2)C(=O)[O-])CCCCC1.[Na+]
InChIInChI=1S/C17H24N2O3.Na/c1-18-16(22)17(10-6-3-7-11-17)19-14(15(20)21)12-13-8-4-2-5-9-13;/h2,4-5,8-9,14,19H,3,6-7,10-12H2,1H3,(H,18,22)(H,20,21);/q;+1/p-1/t14-;/m0./s1
InChIKeyYQHHBIVPEFMKIZ-UQKRIMTDSA-M
MW326.37 g/mol
LogP-2.61
Rot. Bonds6

About sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate

sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate (PubChem CID 23672180) has the molecular formula C17H23N2NaO3 and a molecular weight of 326.37 g/mol. Its IUPAC name is sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namesodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate
PubChem CID23672180
Molecular FormulaC17H23N2NaO3
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Namesodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate
SMILESCNC(=O)C1(N[C@@H](Cc2ccccc2)C(=O)[O-])CCCCC1.[Na+]
InChIInChI=1S/C17H24N2O3.Na/c1-18-16(22)17(10-6-3-7-11-17)19-14(15(20)21)12-13-8-4-2-5-9-13;/h2,4-5,8-9,14,19H,3,6-7,10-12H2,1H3,(H,18,22)(H,20,21);/q;+1/p-1/t14-;/m0./s1
InChIKeyYQHHBIVPEFMKIZ-UQKRIMTDSA-M
XLogP-2.61
TPSA81.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 5-2.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[4-[2-(1-hydroxycyclohexyl)ethynyl]benzoyl]amino]-3-phenylpropanoate
CID 7319741
1-(2,2-diphenylethylcarbamoylamino)-N-methylcyclohexane-1-carboxamide
CID 119061773
N-(1-acetylcyclohexyl)-2-amino-3-phenylpropanamide
CID 20668330
(2R)-2-[(1-aminocyclopentanecarbonyl)amino]-3-phenylpropanoic acid
CID 103869046
(2S)-2-(methylamino)-3-phenylpropanoic acid
CID 6951135
(2S)-2-[[1-[[(2S)-2-carboxy-2-hydroxyethyl]carbamoyl]cyclopentyl]amino]-4-phenylbutanoic acid
CID 16718660
disodium;2-benzylpropanedioate
CID 141289309
(2R)-2-[(2-azaniumylacetyl)amino]-3-phenylpropanoate
CID 7092603
sodium hydroxy-[[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]phosphinate
CID 23676668
sodium (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 23678665
(3R)-3-(methylamino)-4-phenylbutan-2-one
CID 59965984
1-(benzylamino)cycloheptane-1-carboxylic acid
CID 60991600

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate?
The IUPAC name of sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate (CID 23672180) is sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate.
What is the SMILES notation for sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate?
The canonical SMILES for sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate is CNC(=O)C1(N[C@@H](Cc2ccccc2)C(=O)[O-])CCCCC1.[Na+].
What is the InChIKey of sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate?
The InChIKey is YQHHBIVPEFMKIZ-UQKRIMTDSA-M. The full InChI is InChI=1S/C17H24N2O3.Na/c1-18-16(22)17(10-6-3-7-11-17)19-14(15(20)21)12-13-8-4-2-5-9-13;/h2,4-5,8-9,14,19H,3,6-7,10-12H2,1H3,(H,18,22)(H,20,21);/q;+1/p-1/t14-;/m0./s1.
What are the key properties of sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate?
sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate has a molecular weight of 326.37 g/mol, XLogP of -2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[[1-(methylcarbamoyl)cyclohexyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 23672180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).