(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid

C14H25FN4O4 — CID 18611994

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid
SMILESC=CC(N)C(F)CC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H25FN4O4/c1-4-10(16)9(15)5-6-11(17)13(21)18-7(2)12(20)19-8(3)14(22)23/h4,7-11H,1,5-6,16-17H2,2-3H3,(H,18,21)(H,19,20)(H,22,23)/t7-,8-,9?,10?,11-/m0/s1
InChIKeyXRRYCBFKBIWDPO-ROGDHPSRSA-N
MW332.38 g/mol
LogP-0.96
Rot. Bonds10

About (2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid (PubChem CID 18611994) has the molecular formula C14H25FN4O4 and a molecular weight of 332.38 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid
PubChem CID18611994
Molecular FormulaC14H25FN4O4
Molecular Weight332.38 g/mol
Exact Mass332.19
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid
SMILESC=CC(N)C(F)CC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O
InChIInChI=1S/C14H25FN4O4/c1-4-10(16)9(15)5-6-11(17)13(21)18-7(2)12(20)19-8(3)14(22)23/h4,7-11H,1,5-6,16-17H2,2-3H3,(H,18,21)(H,19,20)(H,22,23)/t7-,8-,9?,10?,11-/m0/s1
InChIKeyXRRYCBFKBIWDPO-ROGDHPSRSA-N
XLogP-0.96
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 5-0.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid (CID 18611994) is (2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid is C=CC(N)C(F)CC[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid?
The InChIKey is XRRYCBFKBIWDPO-ROGDHPSRSA-N. The full InChI is InChI=1S/C14H25FN4O4/c1-4-10(16)9(15)5-6-11(17)13(21)18-7(2)12(20)19-8(3)14(22)23/h4,7-11H,1,5-6,16-17H2,2-3H3,(H,18,21)(H,19,20)(H,22,23)/t7-,8-,9?,10?,11-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid?
(2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid has a molecular weight of 332.38 g/mol, XLogP of -0.96, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2,6-diamino-5-fluorooct-7-enoyl]amino]propanoyl]amino]propanoic acid is sourced from PubChem (CID 18611994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).