methyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate

C19H25N3O6 — CID 155545723

IUPACmethyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H25N3O6/c1-13(21-19(26)28-12-14-7-4-3-5-8-14)17(24)20-11-16(23)22-10-6-9-15(22)18(25)27-2/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,20,24)(H,21,26)/t13-,15-/m0/s1
InChIKeyYMPKIQOJDRNKEG-ZFWWWQNUSA-N
MW391.42 g/mol
LogP0.58
Rot. Bonds7

About methyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 155545723) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is methyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID155545723
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Namemethyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H25N3O6/c1-13(21-19(26)28-12-14-7-4-3-5-8-14)17(24)20-11-16(23)22-10-6-9-15(22)18(25)27-2/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,20,24)(H,21,26)/t13-,15-/m0/s1
InChIKeyYMPKIQOJDRNKEG-ZFWWWQNUSA-N
XLogP0.58
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate (CID 155545723) is methyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is YMPKIQOJDRNKEG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-13(21-19(26)28-12-14-7-4-3-5-8-14)17(24)20-11-16(23)22-10-6-9-15(22)18(25)27-2/h3-5,7-8,13,15H,6,9-12H2,1-2H3,(H,20,24)(H,21,26)/t13-,15-/m0/s1.
What are the key properties of methyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 0.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 155545723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).