tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate

C24H28ClNO4 — CID 175548185

IUPACtert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)N(C(=O)CCl)C(=O)CCc1ccccc1
InChIInChI=1S/C24H28ClNO4/c1-24(2,3)30-23(29)20(16-19-12-8-5-9-13-19)26(22(28)17-25)21(27)15-14-18-10-6-4-7-11-18/h4-13,20H,14-17H2,1-3H3/t20-/m0/s1
InChIKeyZUXDNVRPNQMNRZ-FQEVSTJZSA-N
MW429.94 g/mol
LogP4.17
Rot. Bonds8

About tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate

tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate (PubChem CID 175548185) has the molecular formula C24H28ClNO4 and a molecular weight of 429.94 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate
PubChem CID175548185
Molecular FormulaC24H28ClNO4
Molecular Weight429.94 g/mol
Exact Mass429.17
IUPAC Nametert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)N(C(=O)CCl)C(=O)CCc1ccccc1
InChIInChI=1S/C24H28ClNO4/c1-24(2,3)30-23(29)20(16-19-12-8-5-9-13-19)26(22(28)17-25)21(27)15-14-18-10-6-4-7-11-18/h4-13,20H,14-17H2,1-3H3/t20-/m0/s1
InChIKeyZUXDNVRPNQMNRZ-FQEVSTJZSA-N
XLogP4.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.94
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate (CID 175548185) is tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N(C(=O)CCl)C(=O)CCc1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate?
The InChIKey is ZUXDNVRPNQMNRZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H28ClNO4/c1-24(2,3)30-23(29)20(16-19-12-8-5-9-13-19)26(22(28)17-25)21(27)15-14-18-10-6-4-7-11-18/h4-13,20H,14-17H2,1-3H3/t20-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate?
tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate has a molecular weight of 429.94 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-chloroacetyl)-(3-phenylpropanoyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 175548185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).