[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate

C17H26N4O4 — CID 140619714

IUPAC[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate
SMILESCC(C)(C)N[C@@H](COC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C17H26N4O4/c1-17(2,3)21-13(10-25-16(19)24)15(23)20-12(14(18)22)9-11-7-5-4-6-8-11/h4-8,12-13,21H,9-10H2,1-3H3,(H2,18,22)(H2,19,24)(H,20,23)/t12-,13-/m0/s1
InChIKeyIHDFVAPINRYJFS-STQMWFEESA-N
MW350.42 g/mol
LogP0.05
Rot. Bonds8

About [(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate

[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate (PubChem CID 140619714) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is [(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate.

Molecular Properties

Compound Name[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate
PubChem CID140619714
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Name[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate
SMILESCC(C)(C)N[C@@H](COC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIInChI=1S/C17H26N4O4/c1-17(2,3)21-13(10-25-16(19)24)15(23)20-12(14(18)22)9-11-7-5-4-6-8-11/h4-8,12-13,21H,9-10H2,1-3H3,(H2,18,22)(H2,19,24)(H,20,23)/t12-,13-/m0/s1
InChIKeyIHDFVAPINRYJFS-STQMWFEESA-N
XLogP0.05
TPSA136.54 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
2-[[(2R)-2-aminopropanoyl]amino]-3-phenylpropanamide
CID 119306654
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2,3-dimethylpentanamide
CID 71036532
(2S)-2-[[(2R)-2-(methylamino)-3-phosphanylpropanoyl]amino]-3-phenylpropanamide
CID 118910669
benzyl N-[(2S)-1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 177394473
(2S)-2-(tert-butylamino)-3-phenylpropanoic acid;hydrochloride
CID 66836735
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)butanamide
CID 5077890
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-methylpentanamide
CID 4599499
tert-butyl N-[1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-methylcarbamate
CID 10598474
2-acetamido-3-phenylpropanamide;ethane
CID 144643683

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate?
The IUPAC name of [(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate (CID 140619714) is [(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate.
What is the SMILES notation for [(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate?
The canonical SMILES for [(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate is CC(C)(C)N[C@@H](COC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.
What is the InChIKey of [(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate?
The InChIKey is IHDFVAPINRYJFS-STQMWFEESA-N. The full InChI is InChI=1S/C17H26N4O4/c1-17(2,3)21-13(10-25-16(19)24)15(23)20-12(14(18)22)9-11-7-5-4-6-8-11/h4-8,12-13,21H,9-10H2,1-3H3,(H2,18,22)(H2,19,24)(H,20,23)/t12-,13-/m0/s1.
What are the key properties of [(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate?
[(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate has a molecular weight of 350.42 g/mol, XLogP of 0.05, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-(tert-butylamino)-3-oxopropyl] carbamate is sourced from PubChem (CID 140619714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).