methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

C20H30N4O5 — CID 11750118

IUPACmethyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
InChIInChI=1S/C20H30N4O5/c1-13(2)9-16(20(28)29-3)24-19(27)15(10-14-7-5-4-6-8-14)23-18(26)12-22-17(25)11-21/h4-8,13,15-16H,9-12,21H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)/t15-,16-/m0/s1
InChIKeyCSHFHJNMIMPJST-HOTGVXAUSA-N
MW406.48 g/mol
LogP-0.51
Rot. Bonds11

About methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (PubChem CID 11750118) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
PubChem CID11750118
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Namemethyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN
InChIInChI=1S/C20H30N4O5/c1-13(2)9-16(20(28)29-3)24-19(27)15(10-14-7-5-4-6-8-14)23-18(26)12-22-17(25)11-21/h4-8,13,15-16H,9-12,21H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)/t15-,16-/m0/s1
InChIKeyCSHFHJNMIMPJST-HOTGVXAUSA-N
XLogP-0.51
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate (CID 11750118) is methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
The InChIKey is CSHFHJNMIMPJST-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-13(2)9-16(20(28)29-3)24-19(27)15(10-14-7-5-4-6-8-14)23-18(26)12-22-17(25)11-21/h4-8,13,15-16H,9-12,21H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)/t15-,16-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate has a molecular weight of 406.48 g/mol, XLogP of -0.51, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 11750118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).