2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid

C12H16N2O5S — CID 119348801

IUPAC2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)Cc1cccc(NS(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-8(12(16)17)13-11(15)7-9-4-3-5-10(6-9)14-20(2,18)19/h3-6,8,14H,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyBUBCPRHLSUMBKP-UHFFFAOYSA-N
MW300.34 g/mol
LogP0.19
Rot. Bonds6

About 2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid

2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid (PubChem CID 119348801) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid
PubChem CID119348801
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid
SMILESCC(NC(=O)Cc1cccc(NS(C)(=O)=O)c1)C(=O)O
InChIInChI=1S/C12H16N2O5S/c1-8(12(16)17)13-11(15)7-9-4-3-5-10(6-9)14-20(2,18)19/h3-6,8,14H,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyBUBCPRHLSUMBKP-UHFFFAOYSA-N
XLogP0.19
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]-4-methylpentanoic acid
CID 119361436
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]acetic acid
CID 119350188
2-[[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 62390110
(2R)-2-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]propanoic acid
CID 119244137
2-[[2-(3-phenoxyphenyl)acetyl]amino]propanoic acid
CID 162228691
(2R)-2-amino-N-[[3-(methanesulfonamido)phenyl]methyl]propanamide
CID 119277174
N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 55666139
N-[3-(aminomethyl)phenyl]methanesulfonamide
CID 10495443
N-[1-[3-(methanesulfonamido)phenyl]ethyl]-2-phenylmethoxyacetamide
CID 60512770
3-(methanesulfonamido)-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 41453393
3-(methanesulfonamido)-N-(4-phenylbutan-2-yl)benzamide
CID 18107551
2-[[2-(2,3-dihydro-1H-inden-5-yl)acetyl]amino]propanoic acid
CID 43239418

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid (CID 119348801) is 2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid is CC(NC(=O)Cc1cccc(NS(C)(=O)=O)c1)C(=O)O.
What is the InChIKey of 2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid?
The InChIKey is BUBCPRHLSUMBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8(12(16)17)13-11(15)7-9-4-3-5-10(6-9)14-20(2,18)19/h3-6,8,14H,7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid?
2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid has a molecular weight of 300.34 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(methanesulfonamido)phenyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 119348801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).