(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

C26H35N3O6 — CID 155989488

IUPAC(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c(OC[C@H](N)CC(C)C)c1
InChIInChI=1S/C26H35N3O6/c1-16(2)11-19(27)15-35-23-12-17(3)9-10-20(23)24(31)28-21(13-18-7-5-4-6-8-18)25(32)29-22(14-30)26(33)34/h4-10,12,16,19,21-22,30H,11,13-15,27H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t19-,21+,22+/m1/s1
InChIKeyPDFHDYDJNNDSBR-HJNYFJLDSA-N
MW485.58 g/mol
LogP1.65
Rot. Bonds13

About (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 155989488) has the molecular formula C26H35N3O6 and a molecular weight of 485.58 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
PubChem CID155989488
Molecular FormulaC26H35N3O6
Molecular Weight485.58 g/mol
Exact Mass485.25
IUPAC Name(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
SMILESCc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c(OC[C@H](N)CC(C)C)c1
InChIInChI=1S/C26H35N3O6/c1-16(2)11-19(27)15-35-23-12-17(3)9-10-20(23)24(31)28-21(13-18-7-5-4-6-8-18)25(32)29-22(14-30)26(33)34/h4-10,12,16,19,21-22,30H,11,13-15,27H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t19-,21+,22+/m1/s1
InChIKeyPDFHDYDJNNDSBR-HJNYFJLDSA-N
XLogP1.65
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 155989495
(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 155989492
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 155989497
(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 155989573
(2S,3R)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 155989574
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-3,5-dimethylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 155989479
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 145457847
3-hydroxy-2-[[2-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 3102731
(3S)-4-[[(2S)-4-amino-1-[[(2S)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 10257908
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18302203
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 155989496
(2S)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 110162776

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid (CID 155989488) is (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is Cc1ccc(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C(=O)O)c(OC[C@H](N)CC(C)C)c1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is PDFHDYDJNNDSBR-HJNYFJLDSA-N. The full InChI is InChI=1S/C26H35N3O6/c1-16(2)11-19(27)15-35-23-12-17(3)9-10-20(23)24(31)28-21(13-18-7-5-4-6-8-18)25(32)29-22(14-30)26(33)34/h4-10,12,16,19,21-22,30H,11,13-15,27H2,1-3H3,(H,28,31)(H,29,32)(H,33,34)/t19-,21+,22+/m1/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 485.58 g/mol, XLogP of 1.65, 13 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-[(2R)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 155989488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).