methyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

C14H24FN3O4 — CID 162479301

IUPACmethyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](N)CC(C)(C)F
InChIInChI=1S/C14H24FN3O4/c1-14(2,15)7-9(16)12(20)18-10(13(21)22-3)6-8-4-5-17-11(8)19/h8-10H,4-7,16H2,1-3H3,(H,17,19)(H,18,20)/t8-,9-,10-/m0/s1
InChIKeyAKATVIQBIFTVGO-GUBZILKMSA-N
MW317.36 g/mol
LogP-0.36
Rot. Bonds7

About methyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate

methyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (PubChem CID 162479301) has the molecular formula C14H24FN3O4 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
PubChem CID162479301
Molecular FormulaC14H24FN3O4
Molecular Weight317.36 g/mol
Exact Mass317.18
IUPAC Namemethyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
SMILESCOC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](N)CC(C)(C)F
InChIInChI=1S/C14H24FN3O4/c1-14(2,15)7-9(16)12(20)18-10(13(21)22-3)6-8-4-5-17-11(8)19/h8-10H,4-7,16H2,1-3H3,(H,17,19)(H,18,20)/t8-,9-,10-/m0/s1
InChIKeyAKATVIQBIFTVGO-GUBZILKMSA-N
XLogP-0.36
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate (CID 162479301) is methyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](N)CC(C)(C)F.
What is the InChIKey of methyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
The InChIKey is AKATVIQBIFTVGO-GUBZILKMSA-N. The full InChI is InChI=1S/C14H24FN3O4/c1-14(2,15)7-9(16)12(20)18-10(13(21)22-3)6-8-4-5-17-11(8)19/h8-10H,4-7,16H2,1-3H3,(H,17,19)(H,18,20)/t8-,9-,10-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate?
methyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate has a molecular weight of 317.36 g/mol, XLogP of -0.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-2-amino-4-fluoro-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate is sourced from PubChem (CID 162479301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).