(3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid

C26H37N3O3 — CID 90459399

IUPAC(3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
SMILESCc1ccc(NC(=O)Nc2cc([C@@H](C)CC(=O)O)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C26H37N3O3/c1-17(2)15-29(16-18(3)4)24-12-9-21(20(6)13-25(30)31)14-23(24)28-26(32)27-22-10-7-19(5)8-11-22/h7-12,14,17-18,20H,13,15-16H2,1-6H3,(H,30,31)(H2,27,28,32)/t20-/m0/s1
InChIKeyXNEMYXGEMLLQOO-FQEVSTJZSA-N
MW439.60 g/mol
LogP6.34
Rot. Bonds10

About (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid

(3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid (PubChem CID 90459399) has the molecular formula C26H37N3O3 and a molecular weight of 439.60 g/mol. Its IUPAC name is (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
PubChem CID90459399
Molecular FormulaC26H37N3O3
Molecular Weight439.60 g/mol
Exact Mass439.28
IUPAC Name(3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid
SMILESCc1ccc(NC(=O)Nc2cc([C@@H](C)CC(=O)O)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C26H37N3O3/c1-17(2)15-29(16-18(3)4)24-12-9-21(20(6)13-25(30)31)14-23(24)28-26(32)27-22-10-7-19(5)8-11-22/h7-12,14,17-18,20H,13,15-16H2,1-6H3,(H,30,31)(H2,27,28,32)/t20-/m0/s1
InChIKeyXNEMYXGEMLLQOO-FQEVSTJZSA-N
XLogP6.34
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

Dfpta
CID 118898844
Ido-IN-4
CID 118676157
2-[4-(Dimethylcarbamoylamino)phenyl]propanoic acid
CID 139597591
(3R)-3-{4-[2-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]phenyl}butanoic acid
CID 23647523
4'-(Diisobutylamino)-3'-(3-(p-tolyl)ureido)-[1,1'-biphenyl]-2-carboxylic acid
CID 117927580
2-[3-[(4-Methylphenyl)carbamoylamino]-4-[2-methylpropyl(propan-2-yl)amino]phenyl]benzoic acid
CID 121469000
2-[4-[Bis(cyclopropylmethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469136
2-[4-[Cyclohexyl(methyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469151
2-[4-(Dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469183
2-[4-[Cyclopentyl(ethyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469184
3-(4-{2-[4-(3-o-Tolyl-ureido)-phenyl]-acetylamino}-phenyl)-butyric acid
CID 10388816
N-{[(2S)-3-oxo-2-(propan-2-yl)-3,4-dihydroquinoxalin-1(2H)-yl]carbonyl}-L-valyl-L-phenylalanine
CID 16406584

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid?
The IUPAC name of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid (CID 90459399) is (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid.
What is the SMILES notation for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid?
The canonical SMILES for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid is Cc1ccc(NC(=O)Nc2cc([C@@H](C)CC(=O)O)ccc2N(CC(C)C)CC(C)C)cc1.
What is the InChIKey of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid?
The InChIKey is XNEMYXGEMLLQOO-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H37N3O3/c1-17(2)15-29(16-18(3)4)24-12-9-21(20(6)13-25(30)31)14-23(24)28-26(32)27-22-10-7-19(5)8-11-22/h7-12,14,17-18,20H,13,15-16H2,1-6H3,(H,30,31)(H2,27,28,32)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid?
(3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid has a molecular weight of 439.60 g/mol, XLogP of 6.34, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]butanoic acid is sourced from PubChem (CID 90459399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).