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

C32H33N3O5 — CID 44572040

IUPAC(2S,3R)-3-phenylmethoxy-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)OCc2ccccc2)c(C)c1
InChIInChI=1S/C32H33N3O5/c1-19-14-20(2)28(21(3)15-19)35-32(39)33-27-17-25-13-9-8-12-24(25)16-26(27)30(36)34-29(31(37)38)22(4)40-18-23-10-6-5-7-11-23/h5-17,22,29H,18H2,1-4H3,(H,34,36)(H,37,38)(H2,33,35,39)/t22-,29+/m1/s1
InChIKeyDYEXJFHQBKUQNA-MNNSJKJDSA-N
MW539.63 g/mol
LogP6.20
Rot. Bonds9

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

(2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid (PubChem CID 44572040) has the molecular formula C32H33N3O5 and a molecular weight of 539.63 g/mol. Its IUPAC name is (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid
PubChem CID44572040
Molecular FormulaC32H33N3O5
Molecular Weight539.63 g/mol
Exact Mass539.24
IUPAC Name(2S,3R)-3-phenylmethoxy-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)OCc2ccccc2)c(C)c1
InChIInChI=1S/C32H33N3O5/c1-19-14-20(2)28(21(3)15-19)35-32(39)33-27-17-25-13-9-8-12-24(25)16-26(27)30(36)34-29(31(37)38)22(4)40-18-23-10-6-5-7-11-23/h5-17,22,29H,18H2,1-4H3,(H,34,36)(H,37,38)(H2,33,35,39)/t22-,29+/m1/s1
InChIKeyDYEXJFHQBKUQNA-MNNSJKJDSA-N
XLogP6.20
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.63
LogP ≤ 56.20
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]butanoic acid?
The IUPAC name of (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid (CID 44572040) is (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-phenylmethoxy-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)OCc2ccccc2)c(C)c1.
What is the InChIKey of (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid?
The InChIKey is DYEXJFHQBKUQNA-MNNSJKJDSA-N. The full InChI is InChI=1S/C32H33N3O5/c1-19-14-20(2)28(21(3)15-19)35-32(39)33-27-17-25-13-9-8-12-24(25)16-26(27)30(36)34-29(31(37)38)22(4)40-18-23-10-6-5-7-11-23/h5-17,22,29H,18H2,1-4H3,(H,34,36)(H,37,38)(H2,33,35,39)/t22-,29+/m1/s1.
What are the key properties of (2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid?
(2S,3R)-3-phenylmethoxy-2-[[3-[(2,4,6-trimethylphenyl)carbamoylamino]naphthalene-2-carbonyl]amino]butanoic acid has a molecular weight of 539.63 g/mol, XLogP of 6.20, 9 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]butanoic acid is sourced from PubChem (CID 44572040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).