tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate

C18H25N3O5 — CID 57158012

IUPACtert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(O)CCN(C(=O)[C@@H](N)Cc2ccccc2)C1=O
InChIInChI=1S/C18H25N3O5/c1-17(2,3)26-16(24)20-18(25)9-10-21(15(18)23)14(22)13(19)11-12-7-5-4-6-8-12/h4-8,13,25H,9-11,19H2,1-3H3,(H,20,24)/t13-,18+/m0/s1
InChIKeyPJXVPFXSDDDNNU-SCLBCKFNSA-N
MW363.41 g/mol
LogP0.53
Rot. Bonds4

About tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 57158012) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate
PubChem CID57158012
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nametert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(O)CCN(C(=O)[C@@H](N)Cc2ccccc2)C1=O
InChIInChI=1S/C18H25N3O5/c1-17(2,3)26-16(24)20-18(25)9-10-21(15(18)23)14(22)13(19)11-12-7-5-4-6-8-12/h4-8,13,25H,9-11,19H2,1-3H3,(H,20,24)/t13-,18+/m0/s1
InChIKeyPJXVPFXSDDDNNU-SCLBCKFNSA-N
XLogP0.53
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-amino-3-phenylpropanoyl)piperazine-1-carboxylate
CID 22284452
tert-butyl N-[1-(4-acetylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 42897084
tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate
CID 70059423
methyl (2S)-2-[(3S)-1-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-3-yl]propanoate
CID 122223286
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl N-[[4-[[[(2S)-2-amino-3-pyridin-3-ylpropanoyl]amino]methyl]-1-bicyclo[2.2.2]octanyl]methyl]carbamate
CID 155247565
tert-butyl 2-amino-3-[4-(benzylamino)phenyl]propanoate
CID 57170607
methyl (2S)-2-amino-3-phenylpropanoate;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 131711306
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
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
(2S)-2-amino-1-(4-tert-butylpiperazin-1-yl)-3-phenylpropan-1-one
CID 61430391

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate (CID 57158012) is tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(O)CCN(C(=O)[C@@H](N)Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is PJXVPFXSDDDNNU-SCLBCKFNSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-17(2,3)26-16(24)20-18(25)9-10-21(15(18)23)14(22)13(19)11-12-7-5-4-6-8-12/h4-8,13,25H,9-11,19H2,1-3H3,(H,20,24)/t13-,18+/m0/s1.
What are the key properties of tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 363.41 g/mol, XLogP of 0.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[(2S)-2-amino-3-phenylpropanoyl]-3-hydroxy-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 57158012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).