(2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid

C12H16N2O5S — CID 119372607

IUPAC(2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid
SMILESCC(NS(C)(=O)=O)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O5S/c1-8(14-20(2,18)19)11(15)13-10(12(16)17)9-6-4-3-5-7-9/h3-8,10,14H,1-2H3,(H,13,15)(H,16,17)/t8?,10-/m0/s1
InChIKeyPTTRZJJNABOTAD-HTLJXXAVSA-N
MW300.34 g/mol
LogP-0.13
Rot. Bonds6

About (2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid

(2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid (PubChem CID 119372607) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is (2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid
PubChem CID119372607
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name(2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid
SMILESCC(NS(C)(=O)=O)C(=O)N[C@H](C(=O)O)c1ccccc1
InChIInChI=1S/C12H16N2O5S/c1-8(14-20(2,18)19)11(15)13-10(12(16)17)9-6-4-3-5-7-9/h3-8,10,14H,1-2H3,(H,13,15)(H,16,17)/t8?,10-/m0/s1
InChIKeyPTTRZJJNABOTAD-HTLJXXAVSA-N
XLogP-0.13
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 ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(2-aminopropanoylamino)-2-phenylacetic acid
CID 103871003
4-[[carboxy(phenyl)methyl]amino]-2,3-dimethyl-4-oxobutanoic acid
CID 103498245
(2S)-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]propanoylamino]-2-phenylacetic acid
CID 119372302
2-[2-(methanesulfonamido)propanoylamino]propanoic acid
CID 119348984
2-[[(2S)-2-(deuterioamino)propanoyl]amino]-2-phenylacetic acid
CID 142690110
2-[[1-oxo-1-(propan-2-ylamino)propan-2-yl]amino]-2-phenylacetic acid
CID 62109514
(2S)-2-[(3-amino-2-methylpropanoyl)amino]-2-phenylacetic acid
CID 103871039
methyl 2-(2-methylsulfonylpropanoylamino)-2-phenylacetate
CID 115624418
(2R)-2-(2-methylpentanoylamino)-2-phenylacetic acid
CID 61144889
(2R)-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-2-(methanesulfonamido)-2-phenylacetamide
CID 10713679
2-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2-phenylacetic acid
CID 65227274
(2S)-2-(benzenesulfonamido)-N-benzhydrylpropanamide
CID 124596255

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid (CID 119372607) is (2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid is CC(NS(C)(=O)=O)C(=O)N[C@H](C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid?
The InChIKey is PTTRZJJNABOTAD-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-8(14-20(2,18)19)11(15)13-10(12(16)17)9-6-4-3-5-7-9/h3-8,10,14H,1-2H3,(H,13,15)(H,16,17)/t8?,10-/m0/s1.
What are the key properties of (2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid?
(2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid has a molecular weight of 300.34 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-(methanesulfonamido)propanoylamino]-2-phenylacetic acid is sourced from PubChem (CID 119372607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).