(2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid

C23H30N4O4 — CID 67586107

IUPAC(2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid
SMILESCC(=O)NC[C@@H](C(=O)O)N(CC1CCCN1)C(=O)CNCc1cccc2ccccc12
InChIInChI=1S/C23H30N4O4/c1-16(28)26-13-21(23(30)31)27(15-19-9-5-11-25-19)22(29)14-24-12-18-8-4-7-17-6-2-3-10-20(17)18/h2-4,6-8,10,19,21,24-25H,5,9,11-15H2,1H3,(H,26,28)(H,30,31)/t19?,21-/m0/s1
InChIKeyJBYVYDVKOYAOBP-QWAKEFERSA-N
MW426.52 g/mol
LogP1.10
Rot. Bonds10

About (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid

(2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid (PubChem CID 67586107) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid
PubChem CID67586107
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid
SMILESCC(=O)NC[C@@H](C(=O)O)N(CC1CCCN1)C(=O)CNCc1cccc2ccccc12
InChIInChI=1S/C23H30N4O4/c1-16(28)26-13-21(23(30)31)27(15-19-9-5-11-25-19)22(29)14-24-12-18-8-4-7-17-6-2-3-10-20(17)18/h2-4,6-8,10,19,21,24-25H,5,9,11-15H2,1H3,(H,26,28)(H,30,31)/t19?,21-/m0/s1
InChIKeyJBYVYDVKOYAOBP-QWAKEFERSA-N
XLogP1.10
TPSA110.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

cyclohexyl (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoate;hydrochloride
CID 67586611
N-(naphthalen-1-ylmethyl)-1-piperidin-2-ylmethanamine
CID 106633869
[(2S)-pyrrolidin-2-yl]methyl 4-methylsulfonyl-2-[[2-(naphthalen-1-ylmethylamino)acetyl]amino]butanoate
CID 67587352
N,N-dimethyl-2-(naphthalen-1-ylmethylamino)acetamide
CID 21468663
2-phenyl-N-(piperidin-2-ylmethyl)-N-propan-2-ylacetamide
CID 106626684
N-(naphthalen-1-ylmethyl)-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603263
1-(naphthalen-1-ylmethylamino)propan-2-ol;oxalic acid
CID 171155033
N-methyl-N-(pyrrolidin-2-ylmethyl)-1H-indazole-3-carboxamide
CID 106607449
1-methyl-3-naphthalen-1-yl-1-(pyrrolidin-2-ylmethyl)urea
CID 106613136
N-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]-2-pyrrolidin-2-ylacetamide
CID 119845632
(2R)-N-(naphthalen-1-ylmethyl)piperidine-2-carboxamide
CID 103808745
3-phenyl-1-propan-2-yl-1-(pyrrolidin-2-ylmethyl)urea
CID 106613236

Frequently Asked Questions

What is the IUPAC name of (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid?
The IUPAC name of (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid (CID 67586107) is (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid is CC(=O)NC[C@@H](C(=O)O)N(CC1CCCN1)C(=O)CNCc1cccc2ccccc12.
What is the InChIKey of (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid?
The InChIKey is JBYVYDVKOYAOBP-QWAKEFERSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-16(28)26-13-21(23(30)31)27(15-19-9-5-11-25-19)22(29)14-24-12-18-8-4-7-17-6-2-3-10-20(17)18/h2-4,6-8,10,19,21,24-25H,5,9,11-15H2,1H3,(H,26,28)(H,30,31)/t19?,21-/m0/s1.
What are the key properties of (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid?
(2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid has a molecular weight of 426.52 g/mol, XLogP of 1.10, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-acetamido-2-[[2-(naphthalen-1-ylmethylamino)acetyl]-(pyrrolidin-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 67586107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).