(2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid

C26H31NO5 — CID 10694271

IUPAC(2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(OCCCCCc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C26H31NO5/c1-18(23-17-27-25(26(30)31)22(23)16-24(28)29)20-11-13-21(14-12-20)32-15-7-3-6-10-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23,25,27H,1,3,6-7,10,15-17H2,(H,28,29)(H,30,31)/t22-,23+,25-/m0/s1
InChIKeyKQZLIJXFHUULGQ-ARNLJNQMSA-N
MW437.54 g/mol
LogP4.26
Rot. Bonds12

About (2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid

(2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid (PubChem CID 10694271) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid
PubChem CID10694271
Molecular FormulaC26H31NO5
Molecular Weight437.54 g/mol
Exact Mass437.22
IUPAC Name(2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid
SMILESC=C(c1ccc(OCCCCCc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C26H31NO5/c1-18(23-17-27-25(26(30)31)22(23)16-24(28)29)20-11-13-21(14-12-20)32-15-7-3-6-10-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23,25,27H,1,3,6-7,10,15-17H2,(H,28,29)(H,30,31)/t22-,23+,25-/m0/s1
InChIKeyKQZLIJXFHUULGQ-ARNLJNQMSA-N
XLogP4.26
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[3-[[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]methyl]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
CID 155369503
(2S)-3-[3-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
CID 155369508
N-Acetyl-O-benzyl-L-tyrosine
CID 71454723
O-benzyl-N-(carboxycarbonyl)-D-tyrosine
CID 44820611
(2S)-3-[3-[2-[3-[(2S)-2-carboxy-2-[(3R)-pyrrolidin-3-yl]ethyl]phenoxy]ethoxy]phenyl]-2-[(3R)-pyrrolidin-3-yl]propanoic acid;dihydrochloride
CID 162665341
(2S,4S)-4-[(3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 10466593
Methyl 1-[2-(4-benzylphenoxy)ethyl]pyrrolidine-2-carboxylate
CID 18678296
{1-[2-(4-Benzyl-phenoxy)-ethyl]-pyrrolidin-3-yl}-acetic acid methyl ester
CID 23553367
(2R)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 25110907
(2R)-2-[N-(trans-4-isopropylcyclohexylcarbonyl)amino]-3-(4-ethoxyphenyl)propionic acid
CID 25110908
(2S)-3-(4-butoxyphenyl)-2-[(4-propan-2-ylcyclohexanecarbonyl)amino]propanoic acid
CID 25111033
(2S)-2-[N-(trans-4-isopropylcyclohexylcarbonyl)amino]-3-(4-ethoxyphenyl)propionic acid
CID 25111141

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid (CID 10694271) is (2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid is C=C(c1ccc(OCCCCCc2ccccc2)cc1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KQZLIJXFHUULGQ-ARNLJNQMSA-N. The full InChI is InChI=1S/C26H31NO5/c1-18(23-17-27-25(26(30)31)22(23)16-24(28)29)20-11-13-21(14-12-20)32-15-7-3-6-10-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,22-23,25,27H,1,3,6-7,10,15-17H2,(H,28,29)(H,30,31)/t22-,23+,25-/m0/s1.
What are the key properties of (2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 437.54 g/mol, XLogP of 4.26, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-(carboxymethyl)-4-[1-[4-(5-phenylpentoxy)phenyl]ethenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10694271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).