benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate

C27H32N2O3 — CID 118465092

IUPACbenzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate
SMILESCCCCCc1ccc(CC[C@H](NC(=O)OCc2ccccc2)C(N)=O)c2ccccc12
InChIInChI=1S/C27H32N2O3/c1-2-3-5-12-21-15-16-22(24-14-9-8-13-23(21)24)17-18-25(26(28)30)29-27(31)32-19-20-10-6-4-7-11-20/h4,6-11,13-16,25H,2-3,5,12,17-19H2,1H3,(H2,28,30)(H,29,31)/t25-/m0/s1
InChIKeyDWWFMVRUZKWQFY-VWLOTQADSA-N
MW432.56 g/mol
LogP5.29
Rot. Bonds11

About benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate

benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate (PubChem CID 118465092) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate
PubChem CID118465092
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Namebenzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate
SMILESCCCCCc1ccc(CC[C@H](NC(=O)OCc2ccccc2)C(N)=O)c2ccccc12
InChIInChI=1S/C27H32N2O3/c1-2-3-5-12-21-15-16-22(24-14-9-8-13-23(21)24)17-18-25(26(28)30)29-27(31)32-19-20-10-6-4-7-11-20/h4,6-11,13-16,25H,2-3,5,12,17-19H2,1H3,(H2,28,30)(H,29,31)/t25-/m0/s1
InChIKeyDWWFMVRUZKWQFY-VWLOTQADSA-N
XLogP5.29
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.56
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate
CID 90248950
benzyl N-[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamate
CID 7020264
(4S)-5-amino-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 6992292
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
4-hexadecoxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 71336674
undecyl 2-(phenylmethoxycarbonylamino)pentanoate
CID 91723840
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 45049798
benzyl N-[(4S)-5-oxoundecan-4-yl]carbamate
CID 10781916
2,7-diamino-7-oxo-6-(phenylmethoxycarbonylamino)heptanoic acid
CID 11493537
benzyl N-[(4S)-5-oxononan-4-yl]carbamate
CID 10732336
benzyl N-(1,3-diamino-1-oxopropan-2-yl)carbamate
CID 130155607
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate (CID 118465092) is benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate is CCCCCc1ccc(CC[C@H](NC(=O)OCc2ccccc2)C(N)=O)c2ccccc12.
What is the InChIKey of benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate?
The InChIKey is DWWFMVRUZKWQFY-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-2-3-5-12-21-15-16-22(24-14-9-8-13-23(21)24)17-18-25(26(28)30)29-27(31)32-19-20-10-6-4-7-11-20/h4,6-11,13-16,25H,2-3,5,12,17-19H2,1H3,(H2,28,30)(H,29,31)/t25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate?
benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate has a molecular weight of 432.56 g/mol, XLogP of 5.29, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate is sourced from PubChem (CID 118465092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).