2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid

C10H18N2O7S — CID 63650978

IUPAC2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H18N2O7S/c1-3-4-20(18,19)11-7(2)10(17)12(5-8(13)14)6-9(15)16/h7,11H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPEQRPERDDXJIEX-UHFFFAOYSA-N
MW310.33 g/mol
LogP-1.30
Rot. Bonds9

About 2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid

2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid (PubChem CID 63650978) has the molecular formula C10H18N2O7S and a molecular weight of 310.33 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid
PubChem CID63650978
Molecular FormulaC10H18N2O7S
Molecular Weight310.33 g/mol
Exact Mass310.08
IUPAC Name2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid
SMILESCCCS(=O)(=O)NC(C)C(=O)N(CC(=O)O)CC(=O)O
InChIInChI=1S/C10H18N2O7S/c1-3-4-20(18,19)11-7(2)10(17)12(5-8(13)14)6-9(15)16/h7,11H,3-6H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyPEQRPERDDXJIEX-UHFFFAOYSA-N
XLogP-1.30
TPSA141.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 5-1.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-(propylsulfonylamino)propanoic acid
CID 7130952
4-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]butanoic acid
CID 60825554
3-[cyclopropyl-[2-(propylsulfonylamino)propanoyl]amino]propanoic acid
CID 60844190
N-(2-hydroxyethyl)-N-propan-2-yl-2-(propylsulfonylamino)propanamide
CID 43573547
N-(2-hydroxyethyl)-N-prop-2-enyl-2-(propylsulfonylamino)propanamide
CID 115775972
ethyl 2-[prop-2-enyl-[2-(propylsulfonylamino)propanoyl]amino]acetate
CID 115538843
ethyl 2-[propan-2-yl-[2-(propylsulfonylamino)propanoyl]amino]acetate
CID 61022871
methyl 4-[methyl-[2-(propylsulfonylamino)propanoyl]amino]butanoate
CID 60714617
2-[[2-[2-(propylsulfonylamino)propanoylamino]acetyl]amino]acetic acid
CID 43465477
3-methyl-2-[2-(propylsulfonylamino)propanoylamino]butanoic acid
CID 43354101
N-(2-hydroxyethyl)-2-(propylsulfonylamino)propanamide
CID 43416219
(2S)-2-[2-(propylsulfonylamino)propanoylamino]pentanedioic acid
CID 61153628

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid (CID 63650978) is 2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid is CCCS(=O)(=O)NC(C)C(=O)N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid?
The InChIKey is PEQRPERDDXJIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O7S/c1-3-4-20(18,19)11-7(2)10(17)12(5-8(13)14)6-9(15)16/h7,11H,3-6H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid?
2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid has a molecular weight of 310.33 g/mol, XLogP of -1.30, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-(propylsulfonylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 63650978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).