tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate

C23H28N2O4 — CID 175707913

IUPACtert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)29-22(28)20(26)19(15-17-12-8-5-9-13-17)25-21(27)18(24)14-16-10-6-4-7-11-16/h4-13,18-19H,14-15,24H2,1-3H3,(H,25,27)/t18-,19-/m0/s1
InChIKeyHJNWUXPKZTWIDS-OALUTQOASA-N
MW396.49 g/mol
LogP2.19
Rot. Bonds8

About tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate

tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate (PubChem CID 175707913) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate
PubChem CID175707913
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Nametert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate
SMILESCC(C)(C)OC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1
InChIInChI=1S/C23H28N2O4/c1-23(2,3)29-22(28)20(26)19(15-17-12-8-5-9-13-17)25-21(27)18(24)14-16-10-6-4-7-11-16/h4-13,18-19H,14-15,24H2,1-3H3,(H,25,27)/t18-,19-/m0/s1
InChIKeyHJNWUXPKZTWIDS-OALUTQOASA-N
XLogP2.19
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-(hydroxyamino)-2-oxo-4-phenylbutanoate
CID 118428762
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 175818878
methyl (2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 10663892
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-4-phenylbutanoate
CID 10063801
(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 6426953
(2R)-2-amino-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 11059230
(2R)-2-amino-N-[(2S)-1-[2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]ethylamino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 10841941
2-amino-N-(1-amino-1-oxo-3-phenylpropan-2-yl)-3-phenylpropanamide
CID 3511221
bis[1-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphinic acid
CID 172764969
tert-butyl N-[(2S,5S)-5-amino-6-(4-hydroxyphenyl)-3,4-dioxo-1-phenylhexan-2-yl]carbamate
CID 71159599
tert-butyl 2-acetamido-3-phenylpropanoate
CID 70959830
tert-butyl (2S)-2-[[(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoyl]amino]-3-phenylpropanoate
CID 175800773

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate?
The IUPAC name of tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate (CID 175707913) is tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate.
What is the SMILES notation for tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate?
The canonical SMILES for tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate is CC(C)(C)OC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccccc1.
What is the InChIKey of tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate?
The InChIKey is HJNWUXPKZTWIDS-OALUTQOASA-N. The full InChI is InChI=1S/C23H28N2O4/c1-23(2,3)29-22(28)20(26)19(15-17-12-8-5-9-13-17)25-21(27)18(24)14-16-10-6-4-7-11-16/h4-13,18-19H,14-15,24H2,1-3H3,(H,25,27)/t18-,19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate?
tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate has a molecular weight of 396.49 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-oxo-4-phenylbutanoate is sourced from PubChem (CID 175707913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).