(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid

C27H37N3O5 — CID 122589826

IUPAC(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
SMILESCCOc1ccc(NC(=O)Nc2cc([C@@H](CC)CC(=O)O)ccc2N(CC)C2CCOCC2)cc1
InChIInChI=1S/C27H37N3O5/c1-4-19(18-26(31)32)20-7-12-25(30(5-2)22-13-15-34-16-14-22)24(17-20)29-27(33)28-21-8-10-23(11-9-21)35-6-3/h7-12,17,19,22H,4-6,13-16,18H2,1-3H3,(H,31,32)(H2,28,29,33)/t19-/m0/s1
InChIKeySNJUKXRFODCMGJ-IBGZPJMESA-N
MW483.61 g/mol
LogP5.70
Rot. Bonds11

About (3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid

(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid (PubChem CID 122589826) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is (3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
PubChem CID122589826
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
SMILESCCOc1ccc(NC(=O)Nc2cc([C@@H](CC)CC(=O)O)ccc2N(CC)C2CCOCC2)cc1
InChIInChI=1S/C27H37N3O5/c1-4-19(18-26(31)32)20-7-12-25(30(5-2)22-13-15-34-16-14-22)24(17-20)29-27(33)28-21-8-10-23(11-9-21)35-6-3/h7-12,17,19,22H,4-6,13-16,18H2,1-3H3,(H,31,32)(H2,28,29,33)/t19-/m0/s1
InChIKeySNJUKXRFODCMGJ-IBGZPJMESA-N
XLogP5.70
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid with MolForge

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Related Compounds

3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-methylpyrimidin-5-yl)carbamoylamino]phenyl]pentanoic acid
CID 122586619
3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122586897
(3R)-3-[3-[(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586638
3-cyclopropyl-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[2-methylpropyl(oxan-4-yl)amino]phenyl]propanoic acid
CID 122586474
(3R)-3-[4-[(2-hydroxy-2-methylpropyl)-(oxan-4-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122587044
3-[4-[ethyl(oxan-3-yl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]pentanoic acid
CID 122586599
(3S)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122587043
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-(4-ethylsulfonylanilino)phenyl]pentanoic acid
CID 122586750
(3R)-3-[4-[ethyl(oxan-4-yl)amino]-3-[(2-ethylpyrimidin-5-yl)amino]phenyl]pentanoic acid
CID 122587093
(3S)-3-[3-[[6-(dimethylamino)-3-pyridinyl]amino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid
CID 122586554
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-(4-ethoxyanilino)phenyl]pentanoic acid
CID 122586992
(3R)-3-[3-[(2,4-dichlorophenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]-4-methoxybutanoic acid
CID 122587645

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?
The IUPAC name of (3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid (CID 122589826) is (3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?
The canonical SMILES for (3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid is CCOc1ccc(NC(=O)Nc2cc([C@@H](CC)CC(=O)O)ccc2N(CC)C2CCOCC2)cc1.
What is the InChIKey of (3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?
The InChIKey is SNJUKXRFODCMGJ-IBGZPJMESA-N. The full InChI is InChI=1S/C27H37N3O5/c1-4-19(18-26(31)32)20-7-12-25(30(5-2)22-13-15-34-16-14-22)24(17-20)29-27(33)28-21-8-10-23(11-9-21)35-6-3/h7-12,17,19,22H,4-6,13-16,18H2,1-3H3,(H,31,32)(H2,28,29,33)/t19-/m0/s1.
What are the key properties of (3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid?
(3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid has a molecular weight of 483.61 g/mol, XLogP of 5.70, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(4-ethoxyphenyl)carbamoylamino]-4-[ethyl(oxan-4-yl)amino]phenyl]pentanoic acid is sourced from PubChem (CID 122589826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).