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

C23H37N3O6 — CID 155989495

IUPAC(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)c(OC[C@@H](N)CC(C)C)c1
InChIInChI=1S/C23H37N3O6/c1-13(2)8-16(24)12-32-20-10-15(5)6-7-17(20)21(28)25-18(9-14(3)4)22(29)26-19(11-27)23(30)31/h6-7,10,13-14,16,18-19,27H,8-9,11-12,24H2,1-5H3,(H,25,28)(H,26,29)(H,30,31)/t16-,18-,19-/m0/s1
InChIKeyCSKIMPTYRPDZSF-WDSOQIARSA-N
MW451.56 g/mol
LogP1.45
Rot. Bonds13

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

(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 155989495) has the molecular formula C23H37N3O6 and a molecular weight of 451.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID155989495
Molecular FormulaC23H37N3O6
Molecular Weight451.56 g/mol
Exact Mass451.27
IUPAC Name(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)c(OC[C@@H](N)CC(C)C)c1
InChIInChI=1S/C23H37N3O6/c1-13(2)8-16(24)12-32-20-10-15(5)6-7-17(20)21(28)25-18(9-14(3)4)22(29)26-19(11-27)23(30)31/h6-7,10,13-14,16,18-19,27H,8-9,11-12,24H2,1-5H3,(H,25,28)(H,26,29)(H,30,31)/t16-,18-,19-/m0/s1
InChIKeyCSKIMPTYRPDZSF-WDSOQIARSA-N
XLogP1.45
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 51.45
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-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 155989497
(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
(2S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-6-propylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 155989492
3-hydroxy-2-[[2-(2-methylpropoxy)benzoyl]amino]propanoic acid
CID 3102731
(2S,3S)-2-[[(2S)-2-[[2-[(2R)-2-amino-4-methylpentoxy]-4-chlorobenzoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 155989704
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 138911104
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18223989
2-[(2,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 43357821
(2S,3S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-phenylpropoxy]-4-chlorobenzoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 155989573
2-[[4-amino-2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 18236606

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid (CID 155989495) is (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid is Cc1ccc(C(=O)N[C@@H](CC(C)C)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-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is CSKIMPTYRPDZSF-WDSOQIARSA-N. The full InChI is InChI=1S/C23H37N3O6/c1-13(2)8-16(24)12-32-20-10-15(5)6-7-17(20)21(28)25-18(9-14(3)4)22(29)26-19(11-27)23(30)31/h6-7,10,13-14,16,18-19,27H,8-9,11-12,24H2,1-5H3,(H,25,28)(H,26,29)(H,30,31)/t16-,18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 451.56 g/mol, XLogP of 1.45, 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-[(2S)-2-amino-4-methylpentoxy]-4-methylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 155989495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).