(2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid

C33H35N3O5 — CID 44572041

IUPAC(2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid
SMILESCC[C@@H](OCc1ccccc1)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C33H35N3O5/c1-5-28(41-19-23-11-7-6-8-12-23)30(32(38)39)35-31(37)26-17-24-13-9-10-14-25(24)18-27(26)34-33(40)36-29-21(3)15-20(2)16-22(29)4/h6-18,28,30H,5,19H2,1-4H3,(H,35,37)(H,38,39)(H2,34,36,40)/t28-,30+/m1/s1
InChIKeyBEYABHAZRRWMOS-DGPALRBDSA-N
MW553.66 g/mol
LogP6.59
Rot. Bonds10

About (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid

(2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid (PubChem CID 44572041) has the molecular formula C33H35N3O5 and a molecular weight of 553.66 g/mol. Its IUPAC name is (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid
PubChem CID44572041
Molecular FormulaC33H35N3O5
Molecular Weight553.66 g/mol
Exact Mass553.26
IUPAC Name(2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid
SMILESCC[C@@H](OCc1ccccc1)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O
InChIInChI=1S/C33H35N3O5/c1-5-28(41-19-23-11-7-6-8-12-23)30(32(38)39)35-31(37)26-17-24-13-9-10-14-25(24)18-27(26)34-33(40)36-29-21(3)15-20(2)16-22(29)4/h6-18,28,30H,5,19H2,1-4H3,(H,35,37)(H,38,39)(H2,34,36,40)/t28-,30+/m1/s1
InChIKeyBEYABHAZRRWMOS-DGPALRBDSA-N
XLogP6.59
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid?
The IUPAC name of (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid (CID 44572041) is (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid.
What is the SMILES notation for (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid?
The canonical SMILES for (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid is CC[C@@H](OCc1ccccc1)[C@H](NC(=O)c1cc2ccccc2cc1NC(=O)Nc1c(C)cc(C)cc1C)C(=O)O.
What is the InChIKey of (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid?
The InChIKey is BEYABHAZRRWMOS-DGPALRBDSA-N. The full InChI is InChI=1S/C33H35N3O5/c1-5-28(41-19-23-11-7-6-8-12-23)30(32(38)39)35-31(37)26-17-24-13-9-10-14-25(24)18-27(26)34-33(40)36-29-21(3)15-20(2)16-22(29)4/h6-18,28,30H,5,19H2,1-4H3,(H,35,37)(H,38,39)(H2,34,36,40)/t28-,30+/m1/s1.
What are the key properties of (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid?
(2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid has a molecular weight of 553.66 g/mol, XLogP of 6.59, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 44572041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).