ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate

C29H39N3O5 — CID 10839401

IUPACethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C29H39N3O5/c1-4-37-27(35)29(18-22-12-7-5-8-13-22)16-11-17-32(21-29)25(33)24(31-26(34)28(2,3)30)20-36-19-23-14-9-6-10-15-23/h5-10,12-15,24H,4,11,16-21,30H2,1-3H3,(H,31,34)/t24-,29+/m1/s1
InChIKeyBDWRGULISJDHBH-GIGWZHCTSA-N
MW509.65 g/mol
LogP2.84
Rot. Bonds11

About ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate

ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate (PubChem CID 10839401) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate
PubChem CID10839401
Molecular FormulaC29H39N3O5
Molecular Weight509.65 g/mol
Exact Mass509.29
IUPAC Nameethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1
InChIInChI=1S/C29H39N3O5/c1-4-37-27(35)29(18-22-12-7-5-8-13-22)16-11-17-32(21-29)25(33)24(31-26(34)28(2,3)30)20-36-19-23-14-9-6-10-15-23/h5-10,12-15,24H,4,11,16-21,30H2,1-3H3,(H,31,34)/t24-,29+/m1/s1
InChIKeyBDWRGULISJDHBH-GIGWZHCTSA-N
XLogP2.84
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate (CID 10839401) is ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate is CCOC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1.
What is the InChIKey of ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate?
The InChIKey is BDWRGULISJDHBH-GIGWZHCTSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-4-37-27(35)29(18-22-12-7-5-8-13-22)16-11-17-32(21-29)25(33)24(31-26(34)28(2,3)30)20-36-19-23-14-9-6-10-15-23/h5-10,12-15,24H,4,11,16-21,30H2,1-3H3,(H,31,34)/t24-,29+/m1/s1.
What are the key properties of ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate?
ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate has a molecular weight of 509.65 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-[(2R)-2-[(2-amino-2-methylpropanoyl)amino]-3-phenylmethoxypropanoyl]-3-benzylpiperidine-3-carboxylate is sourced from PubChem (CID 10839401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).