CID 68604008

C13H16N2NaO4 — CID 68604008

IUPAC—
SMILESNC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O.[Na]
InChIInChI=1S/C13H16N2O4.Na/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19);/t10-;/m0./s1
InChIKeyNVCCAIIBHXJCQO-PPHPATTJSA-N
MW287.27 g/mol
LogP-0.32
Rot. Bonds7

About CID 68604008

CID 68604008 (PubChem CID 68604008) has the molecular formula C13H16N2NaO4 and a molecular weight of 287.27 g/mol.

Molecular Properties

Compound NameCID 68604008
PubChem CID68604008
Molecular FormulaC13H16N2NaO4
Molecular Weight287.27 g/mol
Exact Mass287.10
IUPAC Name—
SMILESNC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O.[Na]
InChIInChI=1S/C13H16N2O4.Na/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19);/t10-;/m0./s1
InChIKeyNVCCAIIBHXJCQO-PPHPATTJSA-N
XLogP-0.32
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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(2R)-5-amino-2-[3-(2-methylphenyl)propanoylamino]-5-oxopentanoic acid
CID 107830087
5-amino-5-oxo-2-(phenoxycarbonylamino)pentanoic acid
CID 23278909
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
sodium (4S)-5-amino-5-oxo-4-[(2-phenylacetyl)amino]pentanoate
CID 23678918
(2R)-5-amino-2-[[2-(2,5-dimethylphenyl)acetyl]amino]-5-oxopentanoic acid
CID 107829986
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18486997
5-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18486202
5-amino-2-[[3-(aminomethyl)benzoyl]amino]-5-oxopentanoic acid
CID 82546355
(2S)-5-amino-2-[6-[[(4S)-4-carboxy-4-(4-phenylbutanoylamino)butanoyl]amino]hexanoylamino]-5-oxopentanoic acid
CID 70141954
(2S)-5-amino-2-[[2-(3-fluoro-4-propan-2-ylphenyl)acetyl]amino]-5-oxopentanoic acid
CID 170916547

Frequently Asked Questions

What is the IUPAC name of CID 68604008?
The IUPAC name of CID 68604008 (CID 68604008) is not available.
What is the SMILES notation for CID 68604008?
The canonical SMILES for CID 68604008 is NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O.[Na].
What is the InChIKey of CID 68604008?
The InChIKey is NVCCAIIBHXJCQO-PPHPATTJSA-N. The full InChI is InChI=1S/C13H16N2O4.Na/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19);/t10-;/m0./s1.
What are the key properties of CID 68604008?
CID 68604008 has a molecular weight of 287.27 g/mol, XLogP of -0.32, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68604008 is sourced from PubChem (CID 68604008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).