(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C27H36FN3O5 — CID 25218535

IUPAC(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C27H36FN3O5/c1-8-9-18-12-15(2)22(16(3)13-18)31-26(35)29-21-14-19(28)10-11-20(21)24(32)30-23(25(33)34)17(4)36-27(5,6)7/h10-14,17,23H,8-9H2,1-7H3,(H,30,32)(H,33,34)(H2,29,31,35)/t17-,23+/m1/s1
InChIKeyFTQJMBQDIJNIAP-HXOBKFHXSA-N
MW501.60 g/mol
LogP5.43
Rot. Bonds9

About (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 25218535) has the molecular formula C27H36FN3O5 and a molecular weight of 501.60 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID25218535
Molecular FormulaC27H36FN3O5
Molecular Weight501.60 g/mol
Exact Mass501.26
IUPAC Name(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C27H36FN3O5/c1-8-9-18-12-15(2)22(16(3)13-18)31-26(35)29-21-14-19(28)10-11-20(21)24(32)30-23(25(33)34)17(4)36-27(5,6)7/h10-14,17,23H,8-9H2,1-7H3,(H,30,32)(H,33,34)(H2,29,31,35)/t17-,23+/m1/s1
InChIKeyFTQJMBQDIJNIAP-HXOBKFHXSA-N
XLogP5.43
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.60
LogP ≤ 55.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 25218535) is (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is CCCc1cc(C)c(NC(=O)Nc2cc(F)ccc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1.
What is the InChIKey of (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is FTQJMBQDIJNIAP-HXOBKFHXSA-N. The full InChI is InChI=1S/C27H36FN3O5/c1-8-9-18-12-15(2)22(16(3)13-18)31-26(35)29-21-14-19(28)10-11-20(21)24(32)30-23(25(33)34)17(4)36-27(5,6)7/h10-14,17,23H,8-9H2,1-7H3,(H,30,32)(H,33,34)(H2,29,31,35)/t17-,23+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 501.60 g/mol, XLogP of 5.43, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-[(2,6-dimethyl-4-propylphenyl)carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 25218535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).