(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid

C24H28N4O11S2 — CID 167484112

IUPAC(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid
SMILESCS(=O)(=O)Nc1ccc(C[C@H](NC(=O)[C@H]2O[C@@H]2C(=O)N[C@@H](Cc2ccc(NS(C)(=O)=O)cc2)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H28N4O11S2/c1-40(35,36)27-15-7-3-13(4-8-15)11-17(23(31)32)25-21(29)19-20(39-19)22(30)26-18(24(33)34)12-14-5-9-16(10-6-14)28-41(2,37)38/h3-10,17-20,27-28H,11-12H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)(H,33,34)/t17-,18-,19-,20-/m0/s1
InChIKeyHZDYETWHDYWRFY-MUGJNUQGSA-N
MW612.64 g/mol
LogP-0.88
Rot. Bonds14

About (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid

(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid (PubChem CID 167484112) has the molecular formula C24H28N4O11S2 and a molecular weight of 612.64 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid
PubChem CID167484112
Molecular FormulaC24H28N4O11S2
Molecular Weight612.64 g/mol
Exact Mass612.12
IUPAC Name(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid
SMILESCS(=O)(=O)Nc1ccc(C[C@H](NC(=O)[C@H]2O[C@@H]2C(=O)N[C@@H](Cc2ccc(NS(C)(=O)=O)cc2)C(=O)O)C(=O)O)cc1
InChIInChI=1S/C24H28N4O11S2/c1-40(35,36)27-15-7-3-13(4-8-15)11-17(23(31)32)25-21(29)19-20(39-19)22(30)26-18(24(33)34)12-14-5-9-16(10-6-14)28-41(2,37)38/h3-10,17-20,27-28H,11-12H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)(H,33,34)/t17-,18-,19-,20-/m0/s1
InChIKeyHZDYETWHDYWRFY-MUGJNUQGSA-N
XLogP-0.88
TPSA237.67 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.64
LogP ≤ 5-0.88
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid with MolForge

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Related Compounds

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(methanesulfonamido)phenyl]propanoic acid
CID 53487140
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-(4-phenylmethoxyphenyl)ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 167484052
methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate
CID 58863518
(2R)-2-[(3-methyloxolane-2-carbonyl)amino]-3-phenylpropanoic acid
CID 104901954
methyl 3-(4-fluorophenyl)-2-[4-(methanesulfonamido)anilino]propanoate
CID 86804274
3-[4-(ethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 86291522
(2S)-3-(4-hydroxyphenyl)-2-(3-methylsulfonylpropanoylamino)propanoic acid
CID 61152123
(2S)-2-[(2S)-1-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
CID 6320851
(2S)-3-(4-hydroxyphenyl)-2-[(2-methyloxolane-3-carbonyl)amino]propanoic acid
CID 79754853
(2R)-2-[[5-(methylsulfonylmethyl)furan-2-carbonyl]amino]-3-phenylpropanoic acid
CID 119366856
2-acetamido-3-(4-methylphenyl)propanoic acid
CID 4528620
2-(methanesulfonamido)-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 146137220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid (CID 167484112) is (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid is CS(=O)(=O)Nc1ccc(C[C@H](NC(=O)[C@H]2O[C@@H]2C(=O)N[C@@H](Cc2ccc(NS(C)(=O)=O)cc2)C(=O)O)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid?
The InChIKey is HZDYETWHDYWRFY-MUGJNUQGSA-N. The full InChI is InChI=1S/C24H28N4O11S2/c1-40(35,36)27-15-7-3-13(4-8-15)11-17(23(31)32)25-21(29)19-20(39-19)22(30)26-18(24(33)34)12-14-5-9-16(10-6-14)28-41(2,37)38/h3-10,17-20,27-28H,11-12H2,1-2H3,(H,25,29)(H,26,30)(H,31,32)(H,33,34)/t17-,18-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid?
(2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid has a molecular weight of 612.64 g/mol, XLogP of -0.88, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-3-[[(1S)-1-carboxy-2-[4-(methanesulfonamido)phenyl]ethyl]carbamoyl]oxirane-2-carbonyl]amino]-3-[4-(methanesulfonamido)phenyl]propanoic acid is sourced from PubChem (CID 167484112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).