tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate

C16H22ClNO3 — CID 101443573

IUPACtert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate
SMILESC[C@H](NC(=O)C(Cl)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClNO3/c1-11(15(20)21-16(2,3)4)18-14(19)13(17)10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,18,19)/t11-,13?/m0/s1
InChIKeyYNODCBOTCKOEIG-AMGKYWFPSA-N
MW311.81 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate

tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate (PubChem CID 101443573) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate
PubChem CID101443573
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate
SMILESC[C@H](NC(=O)C(Cl)Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H22ClNO3/c1-11(15(20)21-16(2,3)4)18-14(19)13(17)10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,18,19)/t11-,13?/m0/s1
InChIKeyYNODCBOTCKOEIG-AMGKYWFPSA-N
XLogP2.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175818878
tert-butyl (2S)-2-[[(2S)-2-(benzylamino)propanoyl]amino]propanoate
CID 175893228
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoate
CID 171782458
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
tert-butyl (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-3-phenylpropanoate
CID 101227384
tert-butyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 11349880
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl (2R)-2-benzamidopropanoate
CID 81004223
benzyl (2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 13369189
tert-butyl N-[(2S)-3-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-2-benzyl-3-oxopropyl]carbamate
CID 101125386
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate (CID 101443573) is tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate is C[C@H](NC(=O)C(Cl)Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate?
The InChIKey is YNODCBOTCKOEIG-AMGKYWFPSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-11(15(20)21-16(2,3)4)18-14(19)13(17)10-12-8-6-5-7-9-12/h5-9,11,13H,10H2,1-4H3,(H,18,19)/t11-,13?/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate?
tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate has a molecular weight of 311.81 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-chloro-3-phenylpropanoyl)amino]propanoate is sourced from PubChem (CID 101443573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).