2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride

C12H19ClN2O4S — CID 70180065

IUPAC2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride
SMILESCCC(c1ccc(NS(C)(=O)=O)cc1)C(N)C(=O)O.Cl
InChIInChI=1S/C12H18N2O4S.ClH/c1-3-10(11(13)12(15)16)8-4-6-9(7-5-8)14-19(2,17)18;/h4-7,10-11,14H,3,13H2,1-2H3,(H,15,16);1H
InChIKeyKGKTVJUNSFANAH-UHFFFAOYSA-N
MW322.81 g/mol
LogP1.39
Rot. Bonds6

About 2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride

2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride (PubChem CID 70180065) has the molecular formula C12H19ClN2O4S and a molecular weight of 322.81 g/mol. Its IUPAC name is 2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride.

Molecular Properties

Compound Name2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride
PubChem CID70180065
Molecular FormulaC12H19ClN2O4S
Molecular Weight322.81 g/mol
Exact Mass322.08
IUPAC Name2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride
SMILESCCC(c1ccc(NS(C)(=O)=O)cc1)C(N)C(=O)O.Cl
InChIInChI=1S/C12H18N2O4S.ClH/c1-3-10(11(13)12(15)16)8-4-6-9(7-5-8)14-19(2,17)18;/h4-7,10-11,14H,3,13H2,1-2H3,(H,15,16);1H
InChIKeyKGKTVJUNSFANAH-UHFFFAOYSA-N
XLogP1.39
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-[4-(methanesulfonamido)phenyl]-3-methylpentanamide
CID 61173370
2-hydroxy-2-[4-(methanesulfonamido)phenyl]acetamide
CID 57197585
4-(methanesulfonamido)-N-(2-phenylbutyl)benzamide
CID 46510116
N-[4-[1-(dimethylamino)butan-2-yl]phenyl]methanesulfonamide
CID 59156745
3-amino-N-[4-(methanesulfonamido)phenyl]butanamide
CID 60836339
N-[4-[(2S)-2-(diethylamino)propanoyl]phenyl]methanesulfonamide;hydrochloride
CID 22792478
N-[4-[1-hydroxy-2-(methylamino)propyl]phenyl]methanesulfonamide
CID 24377
N-[4-[2-(propan-2-ylamino)acetyl]phenyl]methanesulfonamide;hydrochloride
CID 45357491
methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate
CID 58863518
3-amino-N-[[4-(methanesulfonamido)phenyl]methyl]butanamide;hydrochloride
CID 119710882
(4S)-N-ethyl-4-hydroxy-4-[4-(methanesulfonamido)phenyl]butanamide
CID 10685624
ethyl 2-[4-[2-[4-(methanesulfonamido)phenyl]ethoxy]phenyl]propanoate
CID 141018086

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride?
The IUPAC name of 2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride (CID 70180065) is 2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride.
What is the SMILES notation for 2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride?
The canonical SMILES for 2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride is CCC(c1ccc(NS(C)(=O)=O)cc1)C(N)C(=O)O.Cl.
What is the InChIKey of 2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride?
The InChIKey is KGKTVJUNSFANAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S.ClH/c1-3-10(11(13)12(15)16)8-4-6-9(7-5-8)14-19(2,17)18;/h4-7,10-11,14H,3,13H2,1-2H3,(H,15,16);1H.
What are the key properties of 2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride?
2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride has a molecular weight of 322.81 g/mol, XLogP of 1.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[4-(methanesulfonamido)phenyl]pentanoic acid;hydrochloride is sourced from PubChem (CID 70180065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).