(2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid

C20H22FN3O3 — CID 2001962

IUPAC(2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O3/c21-16-6-8-17(9-7-16)23-10-12-24(13-11-23)20(27)22-18(19(25)26)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,22,27)(H,25,26)/t18-/m0/s1
InChIKeyNOVLTWIABQSLBK-SFHVURJKSA-N
MW371.41 g/mol
LogP2.35
Rot. Bonds5

About (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 2001962) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID2001962
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name(2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H22FN3O3/c21-16-6-8-17(9-7-16)23-10-12-24(13-11-23)20(27)22-18(19(25)26)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,22,27)(H,25,26)/t18-/m0/s1
InChIKeyNOVLTWIABQSLBK-SFHVURJKSA-N
XLogP2.35
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid (CID 2001962) is (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid?
The InChIKey is NOVLTWIABQSLBK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN3O3/c21-16-6-8-17(9-7-16)23-10-12-24(13-11-23)20(27)22-18(19(25)26)14-15-4-2-1-3-5-15/h1-9,18H,10-14H2,(H,22,27)(H,25,26)/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid?
(2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 371.41 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 2001962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).