2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid

C21H23NO6 — CID 67659703

IUPAC2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid
SMILESCC(N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H23NO6/c1-15(20(24)25)22-18(21(26)28-14-17-10-6-3-7-11-17)12-19(23)27-13-16-8-4-2-5-9-16/h2-11,15,18,22H,12-14H2,1H3,(H,24,25)/t15?,18-/m0/s1
InChIKeyCNBTWUJWRWQKOF-PKHIMPSTSA-N
MW385.42 g/mol
LogP2.29
Rot. Bonds10

About 2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid

2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid (PubChem CID 67659703) has the molecular formula C21H23NO6 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid
PubChem CID67659703
Molecular FormulaC21H23NO6
Molecular Weight385.42 g/mol
Exact Mass385.15
IUPAC Name2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid
SMILESCC(N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C21H23NO6/c1-15(20(24)25)22-18(21(26)28-14-17-10-6-3-7-11-17)12-19(23)27-13-16-8-4-2-5-9-16/h2-11,15,18,22H,12-14H2,1H3,(H,24,25)/t15?,18-/m0/s1
InChIKeyCNBTWUJWRWQKOF-PKHIMPSTSA-N
XLogP2.29
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
CID 56615975
dibenzyl (2S)-2-(methoxyamino)butanedioate
CID 139710290
dibenzyl 2-[2-(phenylmethoxycarbonylamino)propanoylamino]butanedioate
CID 4086871
dibenzyl (2S)-2-benzamidobutanedioate
CID 14420333
2-[(1-ethoxy-1-oxo-3-phenylpropan-2-yl)amino]propanoic acid
CID 14036499
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-2-(methylamino)propanoate;molecular hydrogen
CID 144967680
dibenzyl (2R)-2-[(2-acetamidoacetyl)amino]butanedioate
CID 7322838
benzyl (2S)-2-[[(2R)-1-ethoxy-1-oxopropan-2-yl]amino]-4-methylpentanoate
CID 18597312

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid?
The IUPAC name of 2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid (CID 67659703) is 2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid.
What is the SMILES notation for 2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid?
The canonical SMILES for 2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid is CC(N[C@@H](CC(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid?
The InChIKey is CNBTWUJWRWQKOF-PKHIMPSTSA-N. The full InChI is InChI=1S/C21H23NO6/c1-15(20(24)25)22-18(21(26)28-14-17-10-6-3-7-11-17)12-19(23)27-13-16-8-4-2-5-9-16/h2-11,15,18,22H,12-14H2,1H3,(H,24,25)/t15?,18-/m0/s1.
What are the key properties of 2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid?
2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid has a molecular weight of 385.42 g/mol, XLogP of 2.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid is sourced from PubChem (CID 67659703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).