(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid

C25H33N3O5 — CID 10434168

IUPAC(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCCN2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C25H33N3O5/c29-24(30)23(27-25(31)33-19-21-6-2-1-3-7-21)18-20-8-10-22(11-9-20)32-17-5-4-14-28-15-12-26-13-16-28/h1-3,6-11,23,26H,4-5,12-19H2,(H,27,31)(H,29,30)/t23-/m0/s1
InChIKeyQJXCEHUKBCPPNK-QHCPKHFHSA-N
MW455.56 g/mol
LogP2.67
Rot. Bonds12

About (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid

(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid (PubChem CID 10434168) has the molecular formula C25H33N3O5 and a molecular weight of 455.56 g/mol. Its IUPAC name is (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid
PubChem CID10434168
Molecular FormulaC25H33N3O5
Molecular Weight455.56 g/mol
Exact Mass455.24
IUPAC Name(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCCN2CCNCC2)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C25H33N3O5/c29-24(30)23(27-25(31)33-19-21-6-2-1-3-7-21)18-20-8-10-22(11-9-20)32-17-5-4-14-28-15-12-26-13-16-28/h1-3,6-11,23,26H,4-5,12-19H2,(H,27,31)(H,29,30)/t23-/m0/s1
InChIKeyQJXCEHUKBCPPNK-QHCPKHFHSA-N
XLogP2.67
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid (CID 10434168) is (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCCCCN2CCNCC2)cc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid?
The InChIKey is QJXCEHUKBCPPNK-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H33N3O5/c29-24(30)23(27-25(31)33-19-21-6-2-1-3-7-21)18-20-8-10-22(11-9-20)32-17-5-4-14-28-15-12-26-13-16-28/h1-3,6-11,23,26H,4-5,12-19H2,(H,27,31)(H,29,30)/t23-/m0/s1.
What are the key properties of (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid?
(2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid has a molecular weight of 455.56 g/mol, XLogP of 2.67, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(phenylmethoxycarbonylamino)-3-[4-(4-piperazin-1-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 10434168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).