(2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid

C13H19N3O6S — CID 68795975

IUPAC(2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)CCNC(=O)OCc1cccc(N)c1)C(=O)O
InChIInChI=1S/C13H19N3O6S/c1-9(12(17)18)16-23(20,21)6-5-15-13(19)22-8-10-3-2-4-11(14)7-10/h2-4,7,9,16H,5-6,8,14H2,1H3,(H,15,19)(H,17,18)/t9-/m0/s1
InChIKeyQHZIFNVRHQLMGM-VIFPVBQESA-N
MW345.38 g/mol
LogP-0.11
Rot. Bonds8

About (2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid

(2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid (PubChem CID 68795975) has the molecular formula C13H19N3O6S and a molecular weight of 345.38 g/mol. Its IUPAC name is (2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid
PubChem CID68795975
Molecular FormulaC13H19N3O6S
Molecular Weight345.38 g/mol
Exact Mass345.10
IUPAC Name(2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid
SMILESC[C@H](NS(=O)(=O)CCNC(=O)OCc1cccc(N)c1)C(=O)O
InChIInChI=1S/C13H19N3O6S/c1-9(12(17)18)16-23(20,21)6-5-15-13(19)22-8-10-3-2-4-11(14)7-10/h2-4,7,9,16H,5-6,8,14H2,1H3,(H,15,19)(H,17,18)/t9-/m0/s1
InChIKeyQHZIFNVRHQLMGM-VIFPVBQESA-N
XLogP-0.11
TPSA147.82 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[2-(3-methylbutylsulfamoyl)ethyl]carbamate
CID 71905538
benzyl N-[2-(methylsulfamoyl)ethyl]carbamate
CID 110292911
benzyl N-(2-methylsulfonyl(1,2-13C2)ethyl)carbamate
CID 57370115
2-[(3-propan-2-ylphenyl)methoxycarbonylamino]ethanesulfonic acid
CID 90058831
2-[(3-aminophenyl)methylsulfonylamino]propanamide
CID 43545255
2-[(3-methylphenyl)methoxycarbonylamino]propanoic acid
CID 90066967
1-(3-aminophenyl)-N-[(2S)-1-hydroxypropan-2-yl]methanesulfonamide
CID 107212663
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
(2R)-2-[3-(3-aminophenyl)propanoylamino]propanoic acid
CID 113290562
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
phenyl 2-(phenylmethoxycarbonylamino)ethanesulfonate
CID 151380826
phenyl (2R)-2-[2-(phenylmethoxycarbonylamino)ethylamino]propanoate
CID 175023346

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid?
The IUPAC name of (2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid (CID 68795975) is (2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid.
What is the SMILES notation for (2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid?
The canonical SMILES for (2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid is C[C@H](NS(=O)(=O)CCNC(=O)OCc1cccc(N)c1)C(=O)O.
What is the InChIKey of (2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid?
The InChIKey is QHZIFNVRHQLMGM-VIFPVBQESA-N. The full InChI is InChI=1S/C13H19N3O6S/c1-9(12(17)18)16-23(20,21)6-5-15-13(19)22-8-10-3-2-4-11(14)7-10/h2-4,7,9,16H,5-6,8,14H2,1H3,(H,15,19)(H,17,18)/t9-/m0/s1.
What are the key properties of (2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid?
(2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid has a molecular weight of 345.38 g/mol, XLogP of -0.11, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[(3-aminophenyl)methoxycarbonylamino]ethylsulfonylamino]propanoic acid is sourced from PubChem (CID 68795975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).