(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid

C29H35N3O5 — CID 25138286

IUPAC(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C29H35N3O5/c1-16-12-17(2)24(18(3)13-16)32-28(36)30-23-15-21-11-9-8-10-20(21)14-22(23)26(33)31-25(27(34)35)19(4)37-29(5,6)7/h8-15,19,25H,1-7H3,(H,31,33)(H,34,35)(H2,30,32,36)/t19-,25+/m1/s1
InChIKeySIVVDUDKHBTSKI-CLOONOSVSA-N
MW505.62 g/mol
LogP5.80
Rot. Bonds7

About (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid

(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid (PubChem CID 25138286) has the molecular formula C29H35N3O5 and a molecular weight of 505.62 g/mol. Its IUPAC name is (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid
PubChem CID25138286
Molecular FormulaC29H35N3O5
Molecular Weight505.62 g/mol
Exact Mass505.26
IUPAC Name(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid
SMILESCc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1
InChIInChI=1S/C29H35N3O5/c1-16-12-17(2)24(18(3)13-16)32-28(36)30-23-15-21-11-9-8-10-20(21)14-22(23)26(33)31-25(27(34)35)19(4)37-29(5,6)7/h8-15,19,25H,1-7H3,(H,31,33)(H,34,35)(H2,30,32,36)/t19-,25+/m1/s1
InChIKeySIVVDUDKHBTSKI-CLOONOSVSA-N
XLogP5.80
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-Cyclohexyl-N-[(3-{[(2,4,6-Trimethylphenyl)carbamoyl]amino}naphthalen-2-Yl)carbonyl]-D-Alanine
CID 25195002
(2S,3R)-3-(tert-butoxy)-2-{[2-({[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoyl}amino)-4-(3-fluorophenyl)phenyl]formamido}butanoic acid
CID 25207863
(2S,3R)-3-(tert-butoxy)-2-[(4-fluoro-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl)formamido]butanoic acid
CID 25218521
(2S,3R)-3-(tert-butoxy)-2-[(4-phenyl-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl)formamido]butanoic acid
CID 25218522
(2S,3R)-3-(tert-butoxy)-2-{[4-(3-fluorophenyl)-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218526
(2S,3R)-3-(tert-butoxy)-2-{[4-(4-fluorophenyl)-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218527
(2S,3R)-3-(tert-butoxy)-2-{[4-(3,4-difluorophenyl)-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218528
(2S,3R)-3-(tert-butoxy)-2-{[4-(3,4-difluorophenyl)-2-{[(2,6-dimethyl-4-propylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218537
(2S,3R)-3-(tert-butoxy)-2-[(2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl)formamido]butanoic acid
CID 25218520
(2S,3R)-3-(tert-butoxy)-2-[(2-{[(2,6-dimethyl-4-propylphenyl)carbamoyl]amino}-4-fluorophenyl)formamido]butanoic acid
CID 25218535
(2S,3R)-3-(tert-butoxy)-2-{[2-({[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoyl}amino)-4-fluorophenyl]formamido}butanoic acid
CID 25218536
(2S,3R)-3-(tert-butoxy)-2-[(2-{[(2,6-dimethyl-4-propylphenyl)carbamoyl]amino}-4-(3-fluorophenyl)phenyl)formamido]butanoic acid
CID 25218539

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid (CID 25138286) is (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid is Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C)c(C)c1.
What is the InChIKey of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid?
The InChIKey is SIVVDUDKHBTSKI-CLOONOSVSA-N. The full InChI is InChI=1S/C29H35N3O5/c1-16-12-17(2)24(18(3)13-16)32-28(36)30-23-15-21-11-9-8-10-20(21)14-22(23)26(33)31-25(27(34)35)19(4)37-29(5,6)7/h8-15,19,25H,1-7H3,(H,31,33)(H,34,35)(H2,30,32,36)/t19-,25+/m1/s1.
What are the key properties of (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid?
(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid has a molecular weight of 505.62 g/mol, XLogP of 5.80, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 25138286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).