methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate

C14H24N4O5 — CID 155536309

IUPACmethyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)N
InChIInChI=1S/C14H24N4O5/c1-8(15)12(20)16-7-11(19)18-6-4-5-10(18)13(21)17-9(2)14(22)23-3/h8-10H,4-7,15H2,1-3H3,(H,16,20)(H,17,21)/t8-,9-,10-/m0/s1
InChIKeyJXMCURDVBHANSI-GUBZILKMSA-N
MW328.37 g/mol
LogP-1.88
Rot. Bonds6

About methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate

methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 155536309) has the molecular formula C14H24N4O5 and a molecular weight of 328.37 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID155536309
Molecular FormulaC14H24N4O5
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Namemethyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)N
InChIInChI=1S/C14H24N4O5/c1-8(15)12(20)16-7-11(19)18-6-4-5-10(18)13(21)17-9(2)14(22)23-3/h8-10H,4-7,15H2,1-3H3,(H,16,20)(H,17,21)/t8-,9-,10-/m0/s1
InChIKeyJXMCURDVBHANSI-GUBZILKMSA-N
XLogP-1.88
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 5-1.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate (CID 155536309) is methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](C)N.
What is the InChIKey of methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is JXMCURDVBHANSI-GUBZILKMSA-N. The full InChI is InChI=1S/C14H24N4O5/c1-8(15)12(20)16-7-11(19)18-6-4-5-10(18)13(21)17-9(2)14(22)23-3/h8-10H,4-7,15H2,1-3H3,(H,16,20)(H,17,21)/t8-,9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate?
methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 328.37 g/mol, XLogP of -1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-1-[2-[[(2S)-2-aminopropanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 155536309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).