(2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid

C31H46N2O4 — CID 146421445

IUPAC(2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid
SMILESCCCCCCCCCCCC(=O)NC(Cc1cccc2ccccc12)C(=O)CC(C)C[C@H](N)C(=O)O
InChIInChI=1S/C31H46N2O4/c1-3-4-5-6-7-8-9-10-11-19-30(35)33-28(29(34)21-23(2)20-27(32)31(36)37)22-25-17-14-16-24-15-12-13-18-26(24)25/h12-18,23,27-28H,3-11,19-22,32H2,1-2H3,(H,33,35)(H,36,37)/t23?,27-,28?/m0/s1
InChIKeyMETBEZAJCDHUGK-ZHAXYGCDSA-N
MW510.72 g/mol
LogP6.19
Rot. Bonds19

About (2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid

(2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid (PubChem CID 146421445) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is (2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid
PubChem CID146421445
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC Name(2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid
SMILESCCCCCCCCCCCC(=O)NC(Cc1cccc2ccccc12)C(=O)CC(C)C[C@H](N)C(=O)O
InChIInChI=1S/C31H46N2O4/c1-3-4-5-6-7-8-9-10-11-19-30(35)33-28(29(34)21-23(2)20-27(32)31(36)37)22-25-17-14-16-24-15-12-13-18-26(24)25/h12-18,23,27-28H,3-11,19-22,32H2,1-2H3,(H,33,35)(H,36,37)/t23?,27-,28?/m0/s1
InChIKeyMETBEZAJCDHUGK-ZHAXYGCDSA-N
XLogP6.19
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(hexadecanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 23093240
2-[(2-amino-4-methylpentanoyl)-[3-naphthalen-1-yl-2-(octadecanoylamino)propanoyl]amino]-3-methylbutanoic acid
CID 175120843
(2S)-2-(6-hydroxyhexanoylamino)-3-naphthalen-1-ylpropanoic acid
CID 68734772
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
3-naphthalen-2-yl-2-(nonanoylamino)propanoic acid
CID 139753327
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
(2S)-2-[[(2S)-2-[[(3S,4S)-3-[(2R,3S)-2-amino-3-methylpentanoyl]oxy-4-methyldodecanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]propanoic acid
CID 11467633
3-phenyl-2-(undecanoylamino)propanoic acid
CID 71318408
(2R)-2-(dodecanoylamino)-3-phenylpropanoic acid
CID 10936951
(2S)-2-(nonadecanoylamino)-3-phenylpropanoic acid
CID 171116992
2-(dodecanoylamino)-3-phenylpropanoic acid
CID 14509918

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid?
The IUPAC name of (2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid (CID 146421445) is (2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid.
What is the SMILES notation for (2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid?
The canonical SMILES for (2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid is CCCCCCCCCCCC(=O)NC(Cc1cccc2ccccc12)C(=O)CC(C)C[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid?
The InChIKey is METBEZAJCDHUGK-ZHAXYGCDSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-3-4-5-6-7-8-9-10-11-19-30(35)33-28(29(34)21-23(2)20-27(32)31(36)37)22-25-17-14-16-24-15-12-13-18-26(24)25/h12-18,23,27-28H,3-11,19-22,32H2,1-2H3,(H,33,35)(H,36,37)/t23?,27-,28?/m0/s1.
What are the key properties of (2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid?
(2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid has a molecular weight of 510.72 g/mol, XLogP of 6.19, 19 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-7-(dodecanoylamino)-4-methyl-8-naphthalen-1-yl-6-oxooctanoic acid is sourced from PubChem (CID 146421445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).