(2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid

C9H17N3O6S — CID 87289627

IUPAC(2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid
SMILESCS(=O)(=O)NC(=O)CCC(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C9H17N3O6S/c1-19(17,18)12-8(14)3-2-7(13)11-5-4-6(10)9(15)16/h6H,2-5,10H2,1H3,(H,11,13)(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyADHDMSFNMOCXMA-LURJTMIESA-N
MW295.32 g/mol
LogP-2.24
Rot. Bonds8

About (2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid

(2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid (PubChem CID 87289627) has the molecular formula C9H17N3O6S and a molecular weight of 295.32 g/mol. Its IUPAC name is (2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid
PubChem CID87289627
Molecular FormulaC9H17N3O6S
Molecular Weight295.32 g/mol
Exact Mass295.08
IUPAC Name(2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid
SMILESCS(=O)(=O)NC(=O)CCC(=O)NCC[C@H](N)C(=O)O
InChIInChI=1S/C9H17N3O6S/c1-19(17,18)12-8(14)3-2-7(13)11-5-4-6(10)9(15)16/h6H,2-5,10H2,1H3,(H,11,13)(H,12,14)(H,15,16)/t6-/m0/s1
InChIKeyADHDMSFNMOCXMA-LURJTMIESA-N
XLogP-2.24
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.32
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid?
The IUPAC name of (2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid (CID 87289627) is (2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid.
What is the SMILES notation for (2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid?
The canonical SMILES for (2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid is CS(=O)(=O)NC(=O)CCC(=O)NCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid?
The InChIKey is ADHDMSFNMOCXMA-LURJTMIESA-N. The full InChI is InChI=1S/C9H17N3O6S/c1-19(17,18)12-8(14)3-2-7(13)11-5-4-6(10)9(15)16/h6H,2-5,10H2,1H3,(H,11,13)(H,12,14)(H,15,16)/t6-/m0/s1.
What are the key properties of (2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid?
(2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid has a molecular weight of 295.32 g/mol, XLogP of -2.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid is sourced from PubChem (CID 87289627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).