naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate

C20H25N3O4 — CID 45157636

IUPACnaphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate
SMILESCC(=O)NCC(=O)NC(CCCCN)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H25N3O4/c1-14(24)22-13-19(25)23-18(8-4-5-11-21)20(26)27-17-10-9-15-6-2-3-7-16(15)12-17/h2-3,6-7,9-10,12,18H,4-5,8,11,13,21H2,1H3,(H,22,24)(H,23,25)
InChIKeyMKLPFOVLYHHKFD-UHFFFAOYSA-N
MW371.44 g/mol
LogP1.50
Rot. Bonds9

About naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate

naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate (PubChem CID 45157636) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate.

Molecular Properties

Compound Namenaphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate
PubChem CID45157636
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Namenaphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate
SMILESCC(=O)NCC(=O)NC(CCCCN)C(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C20H25N3O4/c1-14(24)22-13-19(25)23-18(8-4-5-11-21)20(26)27-17-10-9-15-6-2-3-7-16(15)12-17/h2-3,6-7,9-10,12,18H,4-5,8,11,13,21H2,1H3,(H,22,24)(H,23,25)
InChIKeyMKLPFOVLYHHKFD-UHFFFAOYSA-N
XLogP1.50
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl (2S)-6-amino-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 3036622
2-[(2-acetamidoacetyl)amino]-6-aminohexanamide;2-methylpropane
CID 142574713
naphthalen-2-yl (2S)-5-amino-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]pentanoate;2,2,2-trifluoroacetic acid
CID 20662291
[3,4-bis(ethenyl)phenyl] 6-amino-2-[[2-(pentanoylamino)acetyl]amino]hexanoate
CID 166479079
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-aminohexanamide
CID 164614909
5-naphthalen-2-yloxyheptan-1-amine
CID 68866838
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
(2S)-6-amino-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]hexanoic acid
CID 7015183
2-[(2-acetamidoacetyl)amino]-N-[2-[[(2S)-6-amino-1-[[2-[(1-hydroxy-3-phenylpropan-2-yl)amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]pentanediamide
CID 166919819
naphthalen-2-yl 4-(acetamidomethyl)benzoate
CID 43030693
methyl (2S)-6-amino-2-[[2-[2-(naphthalene-2-carbonylamino)phenyl]-2-oxoacetyl]amino]hexanoate;hydrochloride
CID 142340159
naphthalen-2-yl 3-aminopropanoate
CID 82113672

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate?
The IUPAC name of naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate (CID 45157636) is naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate.
What is the SMILES notation for naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate?
The canonical SMILES for naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate is CC(=O)NCC(=O)NC(CCCCN)C(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate?
The InChIKey is MKLPFOVLYHHKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-14(24)22-13-19(25)23-18(8-4-5-11-21)20(26)27-17-10-9-15-6-2-3-7-16(15)12-17/h2-3,6-7,9-10,12,18H,4-5,8,11,13,21H2,1H3,(H,22,24)(H,23,25).
What are the key properties of naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate?
naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate has a molecular weight of 371.44 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 2-[(2-acetamidoacetyl)amino]-6-aminohexanoate is sourced from PubChem (CID 45157636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).