(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

C26H35N3O6 — CID 155989479

IUPAC(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESCc1cc(C)c(OC[C@@H](N)C(C)C)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C26H35N3O6/c1-15(2)20(27)14-35-23-17(4)10-16(3)11-19(23)24(31)28-21(12-18-8-6-5-7-9-18)25(32)29-22(13-30)26(33)34/h5-11,15,20-22,30H,12-14,27H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/t20-,21+,22+/m1/s1
InChIKeyLCSHEHRZFIUVJA-FSSWDIPSSA-N
MW485.58 g/mol
LogP1.57
Rot. Bonds12

About (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 155989479) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID155989479
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESCc1cc(C)c(OC[C@@H](N)C(C)C)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C26H35N3O6/c1-15(2)20(27)14-35-23-17(4)10-16(3)11-19(23)24(31)28-21(12-18-8-6-5-7-9-18)25(32)29-22(13-30)26(33)34/h5-11,15,20-22,30H,12-14,27H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/t20-,21+,22+/m1/s1
InChIKeyLCSHEHRZFIUVJA-FSSWDIPSSA-N
XLogP1.57
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 51.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 155989488
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 155989496
(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 155989530
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742696
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18490124
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18294480
2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155989559
2-[[2-[2-[(2-amino-3-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18500877
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18746968
2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18238789
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18302203
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18297709

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (CID 155989479) is (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is Cc1cc(C)c(OC[C@@H](N)C(C)C)c(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is LCSHEHRZFIUVJA-FSSWDIPSSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-15(2)20(27)14-35-23-17(4)10-16(3)11-19(23)24(31)28-21(12-18-8-6-5-7-9-18)25(32)29-22(13-30)26(33)34/h5-11,15,20-22,30H,12-14,27H2,1-4H3,(H,28,31)(H,29,32)(H,33,34)/t20-,21+,22+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 485.58 g/mol, XLogP of 1.57, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 155989479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).