N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate

C23H30N3O5- — CID 131735355

IUPACN-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate
SMILESC[C@H](NC(=O)[C@H](CCCN(N)C(=O)[O-])C(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C23H31N3O5/c1-15(17-12-7-10-16-9-5-6-11-18(16)17)25-20(27)19(21(28)31-23(2,3)4)13-8-14-26(24)22(29)30/h5-7,9-12,15,19H,8,13-14,24H2,1-4H3,(H,25,27)(H,29,30)/p-1/t15-,19-/m0/s1
InChIKeyVQFYKUZUGDUNDH-KXBFYZLASA-M
MW428.51 g/mol
LogP2.27
Rot. Bonds8

About N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate

N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate (PubChem CID 131735355) has the molecular formula C23H30N3O5- and a molecular weight of 428.51 g/mol. Its IUPAC name is N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate.

Molecular Properties

Compound NameN-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate
PubChem CID131735355
Molecular FormulaC23H30N3O5-
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC NameN-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate
SMILESC[C@H](NC(=O)[C@H](CCCN(N)C(=O)[O-])C(=O)OC(C)(C)C)c1cccc2ccccc12
InChIInChI=1S/C23H31N3O5/c1-15(17-12-7-10-16-9-5-6-11-18(16)17)25-20(27)19(21(28)31-23(2,3)4)13-8-14-26(24)22(29)30/h5-7,9-12,15,19H,8,13-14,24H2,1-4H3,(H,25,27)(H,29,30)/p-1/t15-,19-/m0/s1
InChIKeyVQFYKUZUGDUNDH-KXBFYZLASA-M
XLogP2.27
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl (2S)-3-methyl-2-[[(2S)-3,3,3-trifluoro-2-[[(1S)-1-naphthalen-1-ylethyl]carbamoyl]propyl]amino]butanoate
CID 101449724
tert-butyl (2R)-2-hydroxy-2-naphthalen-1-ylacetate
CID 174374928
benzyl N-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[[(1R)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate
CID 131722096
N'-(1-naphthalen-1-ylethyl)-N-[(1S)-1-naphthalen-1-ylethyl]oxamide
CID 90809930
tert-butyl 3-(1-naphthalen-1-ylethylcarbamoyl)azetidine-1-carboxylate
CID 163236397
tert-butyl N-[(3R)-2,2-dimethyl-1-[[(1R)-1-naphthalen-1-ylethyl]amino]-1-oxopentan-3-yl]carbamate
CID 10739656
(3S,4R)-3-amino-5-[(2-methylpropan-2-yl)oxy]-4-naphthalen-1-yl-5-oxopentanoic acid
CID 29416205
2-bromo-3-methyl-N-(1-naphthalen-1-ylethyl)butanamide
CID 43346795
N-(1-naphthalen-1-ylethyl)naphthalene-1-carboxamide
CID 593320
N-(1-naphthalen-1-ylethyl)propanamide
CID 13202765
butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 125470407

Frequently Asked Questions

What is the IUPAC name of N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate?
The IUPAC name of N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate (CID 131735355) is N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate.
What is the SMILES notation for N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate?
The canonical SMILES for N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate is C[C@H](NC(=O)[C@H](CCCN(N)C(=O)[O-])C(=O)OC(C)(C)C)c1cccc2ccccc12.
What is the InChIKey of N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate?
The InChIKey is VQFYKUZUGDUNDH-KXBFYZLASA-M. The full InChI is InChI=1S/C23H31N3O5/c1-15(17-12-7-10-16-9-5-6-11-18(16)17)25-20(27)19(21(28)31-23(2,3)4)13-8-14-26(24)22(29)30/h5-7,9-12,15,19H,8,13-14,24H2,1-4H3,(H,25,27)(H,29,30)/p-1/t15-,19-/m0/s1.
What are the key properties of N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate?
N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate has a molecular weight of 428.51 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-5-[[(1S)-1-naphthalen-1-ylethyl]amino]-5-oxopentyl]carbamate is sourced from PubChem (CID 131735355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).