(3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid

C18H24N4O5 — CID 11696493

IUPAC(3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESNCC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(N)=O)(c2ccccc2)CC1
InChIInChI=1S/C18H24N4O5/c19-11-14(23)22-8-6-18(7-9-22,12-4-2-1-3-5-12)17(27)21-13(16(20)26)10-15(24)25/h1-5,13H,6-11,19H2,(H2,20,26)(H,21,27)(H,24,25)/t13-/m0/s1
InChIKeyYCHXLMRTXWQZSE-ZDUSSCGKSA-N
MW376.41 g/mol
LogP-1.05
Rot. Bonds7

About (3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid

(3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 11696493) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is (3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid
PubChem CID11696493
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Name(3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid
SMILESNCC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(N)=O)(c2ccccc2)CC1
InChIInChI=1S/C18H24N4O5/c19-11-14(23)22-8-6-18(7-9-22,12-4-2-1-3-5-12)17(27)21-13(16(20)26)10-15(24)25/h1-5,13H,6-11,19H2,(H2,20,26)(H,21,27)(H,24,25)/t13-/m0/s1
InChIKeyYCHXLMRTXWQZSE-ZDUSSCGKSA-N
XLogP-1.05
TPSA155.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid (CID 11696493) is (3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid is NCC(=O)N1CCC(C(=O)N[C@@H](CC(=O)O)C(N)=O)(c2ccccc2)CC1.
What is the InChIKey of (3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is YCHXLMRTXWQZSE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24N4O5/c19-11-14(23)22-8-6-18(7-9-22,12-4-2-1-3-5-12)17(27)21-13(16(20)26)10-15(24)25/h1-5,13H,6-11,19H2,(H2,20,26)(H,21,27)(H,24,25)/t13-/m0/s1.
What are the key properties of (3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid?
(3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 376.41 g/mol, XLogP of -1.05, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-[[1-(2-aminoacetyl)-4-phenylpiperidine-4-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 11696493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).