tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate

C24H40N4O4 — CID 54076470

IUPACtert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)CCN(C(=O)[C@@H](CN(C)C)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C24H40N4O4/c1-17(2)13-14-28(20(21(25)29)15-18-11-9-8-10-12-18)22(30)19(16-27(6)7)26-23(31)32-24(3,4)5/h8-12,17,19-20H,13-16H2,1-7H3,(H2,25,29)(H,26,31)/t19-,20+/m1/s1
InChIKeyMKBGPDWWJKJBES-UXHICEINSA-N
MW448.61 g/mol
LogP2.41
Rot. Bonds11

About tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate (PubChem CID 54076470) has the molecular formula C24H40N4O4 and a molecular weight of 448.61 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate
PubChem CID54076470
Molecular FormulaC24H40N4O4
Molecular Weight448.61 g/mol
Exact Mass448.30
IUPAC Nametert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate
SMILESCC(C)CCN(C(=O)[C@@H](CN(C)C)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C24H40N4O4/c1-17(2)13-14-28(20(21(25)29)15-18-11-9-8-10-12-18)22(30)19(16-27(6)7)26-23(31)32-24(3,4)5/h8-12,17,19-20H,13-16H2,1-7H3,(H2,25,29)(H,26,31)/t19-,20+/m1/s1
InChIKeyMKBGPDWWJKJBES-UXHICEINSA-N
XLogP2.41
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 127261982
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
methyl (2S)-2-[methyl-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 14560184
tert-butyl N-[(2S)-1-(dimethylamino)-3-phenylpropan-2-yl]carbamate
CID 142063959
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-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 102407295
tert-butyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 58912430
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
(2S)-2-[benzyl-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 68690827
tert-butyl N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15030956
methyl (2S)-2-[[(2S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-phenylpropanoate
CID 138478582
tert-butyl N-[1-(N-methylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42943863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of 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) is tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate is CC(C)CCN(C(=O)[C@@H](CN(C)C)NC(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate?
The InChIKey is MKBGPDWWJKJBES-UXHICEINSA-N. The full InChI is InChI=1S/C24H40N4O4/c1-17(2)13-14-28(20(21(25)29)15-18-11-9-8-10-12-18)22(30)19(16-27(6)7)26-23(31)32-24(3,4)5/h8-12,17,19-20H,13-16H2,1-7H3,(H2,25,29)(H,26,31)/t19-,20+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate has a molecular weight of 448.61 g/mol, XLogP of 2.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-(3-methylbutyl)amino]-3-(dimethylamino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54076470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).