benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

C22H28N2O3 — CID 11783563

IUPACbenzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O3/c1-16(2)13-20(22(26)27-15-18-11-7-4-8-12-18)24-21(25)19(23)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15,23H2,1-2H3,(H,24,25)/t19-,20-/m0/s1
InChIKeyWHGLYHPTKLTQMK-PMACEKPBSA-N
MW368.48 g/mol
LogP2.83
Rot. Bonds9

About benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate

benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 11783563) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID11783563
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Namebenzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H28N2O3/c1-16(2)13-20(22(26)27-15-18-11-7-4-8-12-18)24-21(25)19(23)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15,23H2,1-2H3,(H,24,25)/t19-,20-/m0/s1
InChIKeyWHGLYHPTKLTQMK-PMACEKPBSA-N
XLogP2.83
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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MG-132
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Mdl 201053
CID 122019
Carbobenzoxycarbonyl-phenylalanyl-alaninyldiazomethane
CID 155664
AK 295
CID 183798
Benzyloxycarbonyl-L-phenylalanine
CID 70878
MG-115
CID 9868928
Carbobenzoxy-phenylalanyl(p)-leucyl-alanine
CID 5492587
Tl-3-093
CID 444425

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 11783563) is benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is WHGLYHPTKLTQMK-PMACEKPBSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-16(2)13-20(22(26)27-15-18-11-7-4-8-12-18)24-21(25)19(23)14-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15,23H2,1-2H3,(H,24,25)/t19-,20-/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate?
benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 368.48 g/mol, XLogP of 2.83, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11783563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).