sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride

C14H19N2NaO5 — CID 173090168

IUPACsodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O.[H-].[Na+]
InChIInChI=1S/C14H18N2O5.Na.H/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;;/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);;/q;+1;-1/t10-,11-;;/m0../s1
InChIKeyBRNHYABNFCPPHT-ULEGLUPFSA-N
MW318.31 g/mol
LogP-3.19
Rot. Bonds7

About sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride

sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride (PubChem CID 173090168) has the molecular formula C14H19N2NaO5 and a molecular weight of 318.31 g/mol. Its IUPAC name is sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride.

Molecular Properties

Compound Namesodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
PubChem CID173090168
Molecular FormulaC14H19N2NaO5
Molecular Weight318.31 g/mol
Exact Mass318.12
IUPAC Namesodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O.[H-].[Na+]
InChIInChI=1S/C14H18N2O5.Na.H/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;;/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);;/q;+1;-1/t10-,11-;;/m0../s1
InChIKeyBRNHYABNFCPPHT-ULEGLUPFSA-N
XLogP-3.19
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 5-3.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride with MolForge

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Related Compounds

(3R)-3-amino-4-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 6992061
CID 88626910
CID 88626910
3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 67439971
(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;propan-1-ol
CID 174893220
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl 3-amino-4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-4-oxobutanoate;hydrochloride
CID 20849865
(3S)-3-amino-4-[2-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]hydrazinyl]-4-oxobutanoic acid
CID 141169457
(3S)-3-amino-4-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid;hydrochloride
CID 70635840
methyl 2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoate;hydrochloride
CID 52993176
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
(3S)-3-(carboxyamino)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
CID 18604997
3-amino-5-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-5-oxopentanoic acid
CID 6850716

Frequently Asked Questions

What is the IUPAC name of sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride?
The IUPAC name of sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride (CID 173090168) is sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride.
What is the SMILES notation for sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride?
The canonical SMILES for sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O.[H-].[Na+].
What is the InChIKey of sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride?
The InChIKey is BRNHYABNFCPPHT-ULEGLUPFSA-N. The full InChI is InChI=1S/C14H18N2O5.Na.H/c1-21-14(20)11(7-9-5-3-2-4-6-9)16-13(19)10(15)8-12(17)18;;/h2-6,10-11H,7-8,15H2,1H3,(H,16,19)(H,17,18);;/q;+1;-1/t10-,11-;;/m0../s1.
What are the key properties of sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride?
sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride has a molecular weight of 318.31 g/mol, XLogP of -3.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(3S)-3-amino-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid;hydride is sourced from PubChem (CID 173090168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).