(2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid

C27H32N2O8S — CID 54107615

IUPAC(2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid
SMILESCC1(C)OCC(C(=O)SCC(Cc2ccccc2)C(=O)N[C@](CCC(=O)O)(Nc2ccccc2)C(=O)O)O1
InChIInChI=1S/C27H32N2O8S/c1-26(2)36-16-21(37-26)24(33)38-17-19(15-18-9-5-3-6-10-18)23(32)29-27(25(34)35,14-13-22(30)31)28-20-11-7-4-8-12-20/h3-12,19,21,28H,13-17H2,1-2H3,(H,29,32)(H,30,31)(H,34,35)/t19?,21?,27-/m0/s1
InChIKeyNEWCUAROGPTICL-GASOQUEOSA-N
MW544.63 g/mol
LogP3.13
Rot. Bonds13

About (2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid

(2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid (PubChem CID 54107615) has the molecular formula C27H32N2O8S and a molecular weight of 544.63 g/mol. Its IUPAC name is (2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid
PubChem CID54107615
Molecular FormulaC27H32N2O8S
Molecular Weight544.63 g/mol
Exact Mass544.19
IUPAC Name(2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid
SMILESCC1(C)OCC(C(=O)SCC(Cc2ccccc2)C(=O)N[C@](CCC(=O)O)(Nc2ccccc2)C(=O)O)O1
InChIInChI=1S/C27H32N2O8S/c1-26(2)36-16-21(37-26)24(33)38-17-19(15-18-9-5-3-6-10-18)23(32)29-27(25(34)35,14-13-22(30)31)28-20-11-7-4-8-12-20/h3-12,19,21,28H,13-17H2,1-2H3,(H,29,32)(H,30,31)(H,34,35)/t19?,21?,27-/m0/s1
InChIKeyNEWCUAROGPTICL-GASOQUEOSA-N
XLogP3.13
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid?
The IUPAC name of (2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid (CID 54107615) is (2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid.
What is the SMILES notation for (2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid?
The canonical SMILES for (2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid is CC1(C)OCC(C(=O)SCC(Cc2ccccc2)C(=O)N[C@](CCC(=O)O)(Nc2ccccc2)C(=O)O)O1.
What is the InChIKey of (2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid?
The InChIKey is NEWCUAROGPTICL-GASOQUEOSA-N. The full InChI is InChI=1S/C27H32N2O8S/c1-26(2)36-16-21(37-26)24(33)38-17-19(15-18-9-5-3-6-10-18)23(32)29-27(25(34)35,14-13-22(30)31)28-20-11-7-4-8-12-20/h3-12,19,21,28H,13-17H2,1-2H3,(H,29,32)(H,30,31)(H,34,35)/t19?,21?,27-/m0/s1.
What are the key properties of (2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid?
(2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid has a molecular weight of 544.63 g/mol, XLogP of 3.13, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-anilino-2-[[2-benzyl-3-(2,2-dimethyl-1,3-dioxolane-4-carbonyl)sulfanylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 54107615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).