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

C28H36FN3O5 — CID 25218536

IUPAC(2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C28H36FN3O5/c1-15-11-19(13-18-7-8-18)12-16(2)23(15)32-27(36)30-22-14-20(29)9-10-21(22)25(33)31-24(26(34)35)17(3)37-28(4,5)6/h9-12,14,17-18,24H,7-8,13H2,1-6H3,(H,31,33)(H,34,35)(H2,30,32,36)/t17-,24+/m1/s1
InChIKeyKPFQBHKMIRVBFO-OSPHWJPCSA-N
MW513.61 g/mol
LogP5.43
Rot. Bonds9

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

(2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 25218536) has the molecular formula C28H36FN3O5 and a molecular weight of 513.61 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID25218536
Molecular FormulaC28H36FN3O5
Molecular Weight513.61 g/mol
Exact Mass513.26
IUPAC Name(2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C28H36FN3O5/c1-15-11-19(13-18-7-8-18)12-16(2)23(15)32-27(36)30-22-14-20(29)9-10-21(22)25(33)31-24(26(34)35)17(3)37-28(4,5)6/h9-12,14,17-18,24H,7-8,13H2,1-6H3,(H,31,33)(H,34,35)(H2,30,32,36)/t17-,24+/m1/s1
InChIKeyKPFQBHKMIRVBFO-OSPHWJPCSA-N
XLogP5.43
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.61
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-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 25218536) is (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(F)ccc1C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C.
What is the InChIKey of (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is KPFQBHKMIRVBFO-OSPHWJPCSA-N. The full InChI is InChI=1S/C28H36FN3O5/c1-15-11-19(13-18-7-8-18)12-16(2)23(15)32-27(36)30-22-14-20(29)9-10-21(22)25(33)31-24(26(34)35)17(3)37-28(4,5)6/h9-12,14,17-18,24H,7-8,13H2,1-6H3,(H,31,33)(H,34,35)(H2,30,32,36)/t17-,24+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 513.61 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-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-fluorobenzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 25218536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).