butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate

C20H30N2O4 — CID 10737366

IUPACbutyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(N)CCCC1
InChIInChI=1S/C20H30N2O4/c1-3-4-13-26-18(23)17(14-15-7-9-16(25-2)10-8-15)22-19(24)20(21)11-5-6-12-20/h7-10,17H,3-6,11-14,21H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyWFYMOCWVNJWUCJ-KRWDZBQOSA-N
MW362.47 g/mol
LogP2.34
Rot. Bonds9

About butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate

butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate (PubChem CID 10737366) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
PubChem CID10737366
Molecular FormulaC20H30N2O4
Molecular Weight362.47 g/mol
Exact Mass362.22
IUPAC Namebutyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
SMILESCCCCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(N)CCCC1
InChIInChI=1S/C20H30N2O4/c1-3-4-13-26-18(23)17(14-15-7-9-16(25-2)10-8-15)22-19(24)20(21)11-5-6-12-20/h7-10,17H,3-6,11-14,21H2,1-2H3,(H,22,24)/t17-/m0/s1
InChIKeyWFYMOCWVNJWUCJ-KRWDZBQOSA-N
XLogP2.34
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 139663590
[2-(diethylamino)-2-oxoethyl] (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 10598176
butyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10528045
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10567712
methyl 3-(4-aminophenyl)-2-[[1-[(4-methoxyphenyl)methyl]cyclopentanecarbonyl]amino]propanoate
CID 22660165
butyl (2R)-2-acetamido-3-(4-hydroxyphenyl)propanoate
CID 6426993
methyl 2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 74316393
ethyl (2S)-3-(4-methoxyphenyl)-2-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentanecarbonyl]amino]propanoate
CID 10598956
1-amino-N-[4-(4-methoxyphenyl)butan-2-yl]cyclopentane-1-carboxamide
CID 119288107
methyl (2R)-2-(butoxycarbonylamino)-3-(4-hydroxyphenyl)propanoate
CID 70253873
methyl (2S)-2-[(1-aminocyclohexanecarbonyl)amino]-3-(3,4-dihydroxyphenyl)propanoate;hydrochloride
CID 73346175
prop-2-enyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 10496804

Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate?
The IUPAC name of butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate (CID 10737366) is butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate is CCCCOC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C1(N)CCCC1.
What is the InChIKey of butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate?
The InChIKey is WFYMOCWVNJWUCJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-3-4-13-26-18(23)17(14-15-7-9-16(25-2)10-8-15)22-19(24)20(21)11-5-6-12-20/h7-10,17H,3-6,11-14,21H2,1-2H3,(H,22,24)/t17-/m0/s1.
What are the key properties of butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate?
butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate has a molecular weight of 362.47 g/mol, XLogP of 2.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[(1-aminocyclopentanecarbonyl)amino]-3-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 10737366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).