sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate

C13H15N2NaO4 — CID 23678918

IUPACsodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
SMILESNC(=O)[C@H](CCC(=O)[O-])NC(=O)Cc1ccccc1.[Na+]
InChIInChI=1S/C13H16N2O4.Na/c14-13(19)10(6-7-12(17)18)15-11(16)8-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H2,14,19)(H,15,16)(H,17,18);/q;+1/p-1/t10-;/m0./s1
InChIKeyDTOWEMWBLNFCCM-PPHPATTJSA-M
MW286.26 g/mol
LogP-4.27
Rot. Bonds7

About sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate

sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate (PubChem CID 23678918) has the molecular formula C13H15N2NaO4 and a molecular weight of 286.26 g/mol. Its IUPAC name is sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate.

Molecular Properties

Compound Namesodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
PubChem CID23678918
Molecular FormulaC13H15N2NaO4
Molecular Weight286.26 g/mol
Exact Mass286.09
IUPAC Namesodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
SMILESNC(=O)[C@H](CCC(=O)[O-])NC(=O)Cc1ccccc1.[Na+]
InChIInChI=1S/C13H16N2O4.Na/c14-13(19)10(6-7-12(17)18)15-11(16)8-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H2,14,19)(H,15,16)(H,17,18);/q;+1/p-1/t10-;/m0./s1
InChIKeyDTOWEMWBLNFCCM-PPHPATTJSA-M
XLogP-4.27
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 5-4.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-phenylacetyl)amino]pentanedioate
CID 19350015
CID 68604008
CID 68604008
2-[(2-phenylacetyl)amino]propanediamide
CID 122164047
(2S)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 68939684
(2S)-2-[(2-phenylacetyl)amino]propanamide
CID 15719285
(2R)-2-[(2-phenylacetyl)amino]propanamide
CID 15719286
(2S)-N'-tert-butyl-2-(3-phenylpropanoylamino)pentanediamide
CID 118234452
(4S)-5-amino-5-oxo-4-[3-[4-(4-phenylphenyl)phenyl]propanoylamino]pentanoic acid
CID 57336493
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
4-bromo-2-[(2-phenylacetyl)amino]butanoic acid
CID 141320981
(2S)-2-[[2-(1-methylpyrrol-3-yl)acetyl]amino]-3-phenylpropanamide
CID 29028446
2-phenoxy-2-[(2-phenylacetyl)amino]acetamide
CID 54258999

Frequently Asked Questions

What is the IUPAC name of sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate?
The IUPAC name of sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate (CID 23678918) is sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate.
What is the SMILES notation for sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate?
The canonical SMILES for sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate is NC(=O)[C@H](CCC(=O)[O-])NC(=O)Cc1ccccc1.[Na+].
What is the InChIKey of sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate?
The InChIKey is DTOWEMWBLNFCCM-PPHPATTJSA-M. The full InChI is InChI=1S/C13H16N2O4.Na/c14-13(19)10(6-7-12(17)18)15-11(16)8-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H2,14,19)(H,15,16)(H,17,18);/q;+1/p-1/t10-;/m0./s1.
What are the key properties of sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate?
sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate has a molecular weight of 286.26 g/mol, XLogP of -4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate is sourced from PubChem (CID 23678918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).