5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid

C14H21N3O9S2 — CID 174953505

IUPAC5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid
SMILESCS(=O)(=O)NC(CCC(N)=O)C(=O)O.O=C(O)CN=S(=O)=O.c1ccccc1
InChIInChI=1S/C6H12N2O5S.C6H6.C2H3NO4S/c1-14(12,13)8-4(6(10)11)2-3-5(7)9;1-2-4-6-5-3-1;4-2(5)1-3-8(6)7/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);1-6H;1H2,(H,4,5)
InChIKeyBUCAIILAKOPTNT-UHFFFAOYSA-N
MW439.47 g/mol
LogP-0.93
Rot. Bonds8

About 5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid

5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid (PubChem CID 174953505) has the molecular formula C14H21N3O9S2 and a molecular weight of 439.47 g/mol. Its IUPAC name is 5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid.

Molecular Properties

Compound Name5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid
PubChem CID174953505
Molecular FormulaC14H21N3O9S2
Molecular Weight439.47 g/mol
Exact Mass439.07
IUPAC Name5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid
SMILESCS(=O)(=O)NC(CCC(N)=O)C(=O)O.O=C(O)CN=S(=O)=O.c1ccccc1
InChIInChI=1S/C6H12N2O5S.C6H6.C2H3NO4S/c1-14(12,13)8-4(6(10)11)2-3-5(7)9;1-2-4-6-5-3-1;4-2(5)1-3-8(6)7/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);1-6H;1H2,(H,4,5)
InChIKeyBUCAIILAKOPTNT-UHFFFAOYSA-N
XLogP-0.93
TPSA210.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 5-0.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

benzene;2-(methanesulfonamido)pentanoic acid
CID 68896483
(2R)-5-amino-2-(1-cyanopropylsulfonylamino)-5-oxopentanoic acid
CID 107830169
(2R)-5-amino-2-(cyanomethylsulfonylamino)-5-oxopentanoic acid
CID 107830160
(2S)-5-amino-2-[(2,3-dichlorophenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141276
5-amino-2-[(2-ethoxy-2-oxoethyl)sulfonylamino]-5-oxopentanoic acid
CID 61456673
(2R)-5-amino-2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 104935522
5-amino-5-oxo-2-[[(E)-2-phenylethenyl]sulfonylamino]pentanoic acid
CID 43237908
(2S)-2-(methanesulfonamido)-5-oxo-5-(tritylamino)pentanoic acid
CID 153277346
(2S)-5-amino-2-(3-methylsulfonylpropanoylamino)-5-oxopentanoic acid
CID 61144470
(2S)-5-amino-2-(3-methoxypropylsulfonylamino)-5-oxopentanoic acid
CID 55172494
(2S)-5-amino-2-[(2-chloro-4-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 61141634
5-amino-2-[(4-chloro-2-methylphenyl)sulfonylamino]-5-oxopentanoic acid
CID 43172869

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid?
The IUPAC name of 5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid (CID 174953505) is 5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid.
What is the SMILES notation for 5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid?
The canonical SMILES for 5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid is CS(=O)(=O)NC(CCC(N)=O)C(=O)O.O=C(O)CN=S(=O)=O.c1ccccc1.
What is the InChIKey of 5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid?
The InChIKey is BUCAIILAKOPTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O5S.C6H6.C2H3NO4S/c1-14(12,13)8-4(6(10)11)2-3-5(7)9;1-2-4-6-5-3-1;4-2(5)1-3-8(6)7/h4,8H,2-3H2,1H3,(H2,7,9)(H,10,11);1-6H;1H2,(H,4,5).
What are the key properties of 5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid?
5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid has a molecular weight of 439.47 g/mol, XLogP of -0.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(methanesulfonamido)-5-oxopentanoic acid;benzene;2-(sulfonylamino)acetic acid is sourced from PubChem (CID 174953505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).