tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate

C16H24N2O4 — CID 85139690

IUPACtert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCOCc1ccccc1)C(N)=O
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)18-13(14(17)19)9-10-21-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyKROAMKWWYKENIP-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.97
Rot. Bonds7

About tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate

tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate (PubChem CID 85139690) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
PubChem CID85139690
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Nametert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
SMILESCC(C)(C)OC(=O)NC(CCOCc1ccccc1)C(N)=O
InChIInChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)18-13(14(17)19)9-10-21-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,17,19)(H,18,20)
InChIKeyKROAMKWWYKENIP-UHFFFAOYSA-N
XLogP1.97
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
tert-butyl N-[(2S)-1-[[(1S)-1-amino-3-phenylmethoxypropyl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11166245
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 13384474
(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 59243594
tert-butyl N-[(2R)-1-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 7410872
dibenzyl (2R,7R)-2,7-bis[(2-methylpropan-2-yl)oxycarbonylamino]octanedioate
CID 10886402
tert-butyl N-[(3S)-4-oxo-7-phenylmethoxyheptan-3-yl]carbamate
CID 165464633
tert-butyl N-(1-cyano-4-phenylmethoxybutan-2-yl)carbamate
CID 67006793
tert-butyl N-[(2S)-1-amino-6-chloro-1-oxo-5-phenylmethoxyiminohexan-2-yl]carbamate
CID 123753179
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
tert-butyl 4-(methoxymethoxy)-2-(phenylmethoxycarbonylamino)butanoate
CID 141053861

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate?
The IUPAC name of tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate (CID 85139690) is tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate is CC(C)(C)OC(=O)NC(CCOCc1ccccc1)C(N)=O.
What is the InChIKey of tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate?
The InChIKey is KROAMKWWYKENIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-16(2,3)22-15(20)18-13(14(17)19)9-10-21-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,17,19)(H,18,20).
What are the key properties of tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate?
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate has a molecular weight of 308.38 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate is sourced from PubChem (CID 85139690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).