methyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate

C19H27N3O6 — CID 15600355

IUPACmethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C19H27N3O6/c1-12(2)16(18(25)27-4)22-17(24)13(3)21-15(23)10-20-19(26)28-11-14-8-6-5-7-9-14/h5-9,12-13,16H,10-11H2,1-4H3,(H,20,26)(H,21,23)(H,22,24)/t13-,16-/m0/s1
InChIKeyFQGKJLJYDGWNPW-BBRMVZONSA-N
MW393.44 g/mol
LogP0.73
Rot. Bonds9

About methyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate

methyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate (PubChem CID 15600355) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is methyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate
PubChem CID15600355
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Namemethyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C19H27N3O6/c1-12(2)16(18(25)27-4)22-17(24)13(3)21-15(23)10-20-19(26)28-11-14-8-6-5-7-9-14/h5-9,12-13,16H,10-11H2,1-4H3,(H,20,26)(H,21,23)(H,22,24)/t13-,16-/m0/s1
InChIKeyFQGKJLJYDGWNPW-BBRMVZONSA-N
XLogP0.73
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate?
The IUPAC name of methyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate (CID 15600355) is methyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate.
What is the SMILES notation for methyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate?
The canonical SMILES for methyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate is COC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of methyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate?
The InChIKey is FQGKJLJYDGWNPW-BBRMVZONSA-N. The full InChI is InChI=1S/C19H27N3O6/c1-12(2)16(18(25)27-4)22-17(24)13(3)21-15(23)10-20-19(26)28-11-14-8-6-5-7-9-14/h5-9,12-13,16H,10-11H2,1-4H3,(H,20,26)(H,21,23)(H,22,24)/t13-,16-/m0/s1.
What are the key properties of methyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate?
methyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate has a molecular weight of 393.44 g/mol, XLogP of 0.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-methyl-2-[[(2S)-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl]amino]butanoate is sourced from PubChem (CID 15600355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).