tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate

C20H30N2O4 — CID 54313054

IUPACtert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESCCCC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O4/c1-5-6-12-16(14-23)21-18(24)17(13-15-10-8-7-9-11-15)22-19(25)26-20(2,3)4/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,21,24)(H,22,25)/t16-,17-/m0/s1
InChIKeyHAMMIUWASZGUKI-IRXDYDNUSA-N
MW362.47 g/mol
LogP3.00
Rot. Bonds9

About tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 54313054) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
PubChem CID54313054
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Nametert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate
SMILESCCCC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H30N2O4/c1-5-6-12-16(14-23)21-18(24)17(13-15-10-8-7-9-11-15)22-19(25)26-20(2,3)4/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,21,24)(H,22,25)/t16-,17-/m0/s1
InChIKeyHAMMIUWASZGUKI-IRXDYDNUSA-N
XLogP3.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[6-amino-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]hexan-2-yl]carbamate;methanamine
CID 144982934
tert-butyl N-[(2R)-1-[[(2S)-2-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-3-phenylpropanoyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 5487606
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 12879039
ethyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-4-phenylbutanoate
CID 101174763
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-[(2S)-1-oxo-3-phenyl-1-(1-phenylpropan-2-ylamino)propan-2-yl]carbamate
CID 148813145
methyl (2S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]decanoylamino]-3-phenylpropanoate
CID 164740978
tert-butyl N-[(2R)-1-[[(Z)-1-hydroxy-3-oxoprop-1-en-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 139055266
tert-butyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoylamino]-3-phenylpropanoate
CID 174175753
tert-butyl N-[1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15225080
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate (CID 54313054) is tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate is CCCC[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is HAMMIUWASZGUKI-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-5-6-12-16(14-23)21-18(24)17(13-15-10-8-7-9-11-15)22-19(25)26-20(2,3)4/h7-11,14,16-17H,5-6,12-13H2,1-4H3,(H,21,24)(H,22,25)/t16-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 362.47 g/mol, XLogP of 3.00, 9 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-1-[[(2S)-1-oxohexan-2-yl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 54313054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).