tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate

C18H24N2O4 — CID 11500892

IUPACtert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
SMILESC#CCNC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-5-11-19-16(21)15(20-17(22)24-18(2,3)4)13-23-12-14-9-7-6-8-10-14/h1,6-10,15H,11-13H2,2-4H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyZYBOITAZMJXJPW-HNNXBMFYSA-N
MW332.40 g/mol
LogP1.85
Rot. Bonds7

About tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate (PubChem CID 11500892) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
PubChem CID11500892
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Nametert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate
SMILESC#CCNC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H24N2O4/c1-5-11-19-16(21)15(20-17(22)24-18(2,3)4)13-23-12-14-9-7-6-8-10-14/h1,6-10,15H,11-13H2,2-4H3,(H,19,21)(H,20,22)/t15-/m0/s1
InChIKeyZYBOITAZMJXJPW-HNNXBMFYSA-N
XLogP1.85
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate 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 N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 11519908
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
methyl 4-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]butanoate
CID 59039186
tert-butyl N-[(2R)-1-oxo-1-[[(1R)-1-phenylethyl]amino]-3-phenylmethoxypropan-2-yl]carbamate
CID 124545804
tert-butyl N-[(2R)-1-phenylmethoxybut-3-yn-2-yl]carbamate
CID 131215086
tert-butyl N-[(2S)-1-oxo-1-(4-phenylanilino)-3-phenylmethoxypropan-2-yl]carbamate
CID 126008983
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoate
CID 10695122
tert-butyl N-[(2S)-1-[[(2R)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7302473
(2S)-2-amino-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]oxypropanoic acid
CID 57119770
methyl (2S)-2-[[(2R)-4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 59709908
dibenzyl (2S)-2-[[2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]acetyl]amino]pentanedioate
CID 99653741

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate (CID 11500892) is tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate is C#CCNC(=O)[C@H](COCc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate?
The InChIKey is ZYBOITAZMJXJPW-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-5-11-19-16(21)15(20-17(22)24-18(2,3)4)13-23-12-14-9-7-6-8-10-14/h1,6-10,15H,11-13H2,2-4H3,(H,19,21)(H,20,22)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-oxo-3-phenylmethoxy-1-(prop-2-ynylamino)propan-2-yl]carbamate is sourced from PubChem (CID 11500892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).