tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

C21H33N3O4 — CID 127261982

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C21H33N3O4/c1-14(2)12-16(23-20(27)28-21(3,4)5)19(26)24(6)17(18(22)25)13-15-10-8-7-9-11-15/h7-11,14,16-17H,12-13H2,1-6H3,(H2,22,25)(H,23,27)/t16-,17-/m0/s1
InChIKeyJIXNZGUKLNVICD-IRXDYDNUSA-N
MW391.51 g/mol
LogP2.48
Rot. Bonds8

About tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 127261982) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID127261982
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C21H33N3O4/c1-14(2)12-16(23-20(27)28-21(3,4)5)19(26)24(6)17(18(22)25)13-15-10-8-7-9-11-15/h7-11,14,16-17H,12-13H2,1-6H3,(H2,22,25)(H,23,27)/t16-,17-/m0/s1
InChIKeyJIXNZGUKLNVICD-IRXDYDNUSA-N
XLogP2.48
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-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

benzyl (2R)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 46176401
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
tert-butyl N-[(2S)-1-[[(2R)-1-amino-3-ethylsulfanyl-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57102899
tert-butyl N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 40793871
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate
CID 54076470
tert-butyl N-[(2R)-1-[benzyl-[(2S)-1,2-diamino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 132581420
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
tert-butyl N-[1-[[2-(benzylamino)-2-oxo-1-phenylethyl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18043589
2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 118978221
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10392496
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoic acid
CID 129449929

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 127261982) is tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JIXNZGUKLNVICD-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-14(2)12-16(23-20(27)28-21(3,4)5)19(26)24(6)17(18(22)25)13-15-10-8-7-9-11-15/h7-11,14,16-17H,12-13H2,1-6H3,(H2,22,25)(H,23,27)/t16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 391.51 g/mol, XLogP of 2.48, 8 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-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 127261982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).