(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid

C17H24ClN3O4 — CID 146584112

IUPAC(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid
SMILESCOC[C@H](N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)O)C1
InChIInChI=1S/C17H24ClN3O4/c1-25-10-14(19)15(22)20-17(7-2-8-21(11-17)16(23)24)9-12-3-5-13(18)6-4-12/h3-6,14H,2,7-11,19H2,1H3,(H,20,22)(H,23,24)/t14-,17+/m0/s1
InChIKeyNHGYNFNVYPURDR-WMLDXEAASA-N
MW369.85 g/mol
LogP1.49
Rot. Bonds6

About (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid

(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid (PubChem CID 146584112) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid
PubChem CID146584112
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid
SMILESCOC[C@H](N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)O)C1
InChIInChI=1S/C17H24ClN3O4/c1-25-10-14(19)15(22)20-17(7-2-8-21(11-17)16(23)24)9-12-3-5-13(18)6-4-12/h3-6,14H,2,7-11,19H2,1H3,(H,20,22)(H,23,24)/t14-,17+/m0/s1
InChIKeyNHGYNFNVYPURDR-WMLDXEAASA-N
XLogP1.49
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid (CID 146584112) is (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid is COC[C@H](N)C(=O)N[C@@]1(Cc2ccc(Cl)cc2)CCCN(C(=O)O)C1.
What is the InChIKey of (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid?
The InChIKey is NHGYNFNVYPURDR-WMLDXEAASA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-25-10-14(19)15(22)20-17(7-2-8-21(11-17)16(23)24)9-12-3-5-13(18)6-4-12/h3-6,14H,2,7-11,19H2,1H3,(H,20,22)(H,23,24)/t14-,17+/m0/s1.
What are the key properties of (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid?
(3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid has a molecular weight of 369.85 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-amino-3-methoxypropanoyl]amino]-3-[(4-chlorophenyl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 146584112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).