sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate

C17H23ClNNaO4 — CID 118077932

IUPACsodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
SMILESCC(C)N(C[C@@H](C(=O)[O-])c1ccc(Cl)cc1)C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C17H24ClNO4.Na/c1-11(2)19(16(22)23-17(3,4)5)10-14(15(20)21)12-6-8-13(18)9-7-12;/h6-9,11,14H,10H2,1-5H3,(H,20,21);/q;+1/p-1/t14-;/m1./s1
InChIKeyNTUHJCFSAVEPPD-PFEQFJNWSA-M
MW363.82 g/mol
LogP-0.18
Rot. Bonds5

About sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate

sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate (PubChem CID 118077932) has the molecular formula C17H23ClNNaO4 and a molecular weight of 363.82 g/mol. Its IUPAC name is sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate.

Molecular Properties

Compound Namesodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
PubChem CID118077932
Molecular FormulaC17H23ClNNaO4
Molecular Weight363.82 g/mol
Exact Mass363.12
IUPAC Namesodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate
SMILESCC(C)N(C[C@@H](C(=O)[O-])c1ccc(Cl)cc1)C(=O)OC(C)(C)C.[Na+]
InChIInChI=1S/C17H24ClNO4.Na/c1-11(2)19(16(22)23-17(3,4)5)10-14(15(20)21)12-6-8-13(18)9-7-12;/h6-9,11,14H,10H2,1-5H3,(H,20,21);/q;+1/p-1/t14-;/m1./s1
InChIKeyNTUHJCFSAVEPPD-PFEQFJNWSA-M
XLogP-0.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate?
The IUPAC name of sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate (CID 118077932) is sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate.
What is the SMILES notation for sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate?
The canonical SMILES for sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate is CC(C)N(C[C@@H](C(=O)[O-])c1ccc(Cl)cc1)C(=O)OC(C)(C)C.[Na+].
What is the InChIKey of sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate?
The InChIKey is NTUHJCFSAVEPPD-PFEQFJNWSA-M. The full InChI is InChI=1S/C17H24ClNO4.Na/c1-11(2)19(16(22)23-17(3,4)5)10-14(15(20)21)12-6-8-13(18)9-7-12;/h6-9,11,14H,10H2,1-5H3,(H,20,21);/q;+1/p-1/t14-;/m1./s1.
What are the key properties of sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate?
sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate has a molecular weight of 363.82 g/mol, XLogP of -0.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-(4-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]propanoate is sourced from PubChem (CID 118077932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).