(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid

C24H39N3O6 — CID 155989497

IUPAC(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCCc1ccc(OC[C@@H](N)CC(C)C)c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C24H39N3O6/c1-6-16-7-8-21(33-13-17(25)9-14(2)3)18(11-16)22(29)26-19(10-15(4)5)23(30)27-20(12-28)24(31)32/h7-8,11,14-15,17,19-20,28H,6,9-10,12-13,25H2,1-5H3,(H,26,29)(H,27,30)(H,31,32)/t17-,19-,20-/m0/s1
InChIKeyWVRGHUBXSSCVQK-IHPCNDPISA-N
MW465.59 g/mol
LogP1.71
Rot. Bonds14

About (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 155989497) has the molecular formula C24H39N3O6 and a molecular weight of 465.59 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID155989497
Molecular FormulaC24H39N3O6
Molecular Weight465.59 g/mol
Exact Mass465.28
IUPAC Name(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCCc1ccc(OC[C@@H](N)CC(C)C)c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)c1
InChIInChI=1S/C24H39N3O6/c1-6-16-7-8-21(33-13-17(25)9-14(2)3)18(11-16)22(29)26-19(10-15(4)5)23(30)27-20(12-28)24(31)32/h7-8,11,14-15,17,19-20,28H,6,9-10,12-13,25H2,1-5H3,(H,26,29)(H,27,30)(H,31,32)/t17-,19-,20-/m0/s1
InChIKeyWVRGHUBXSSCVQK-IHPCNDPISA-N
XLogP1.71
TPSA150.98 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-3-methylbutoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 155989496
(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]-4-methylbenzoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 155989488
(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)-2-[[(2S)-5-amino-2-[[2-[(2R)-2-aminopropoxy]-4-chlorobenzoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 110162776
(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-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19953797
2-[(2,5-dimethoxybenzoyl)amino]-3-hydroxypropanoic acid
CID 43357821
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 25168426
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18744513

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid (CID 155989497) is (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid is CCc1ccc(OC[C@@H](N)CC(C)C)c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)O)c1.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is WVRGHUBXSSCVQK-IHPCNDPISA-N. The full InChI is InChI=1S/C24H39N3O6/c1-6-16-7-8-21(33-13-17(25)9-14(2)3)18(11-16)22(29)26-19(10-15(4)5)23(30)27-20(12-28)24(31)32/h7-8,11,14-15,17,19-20,28H,6,9-10,12-13,25H2,1-5H3,(H,26,29)(H,27,30)(H,31,32)/t17-,19-,20-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid?
(2S)-2-[[(2S)-2-[[2-[(2S)-2-amino-4-methylpentoxy]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 465.59 g/mol, XLogP of 1.71, 14 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]-5-ethylbenzoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 155989497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).