2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid

C16H23FN2O3 — CID 163927422

IUPAC2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid
SMILESC/C=C/C[C@H](CN)C(=O)NC(CC1=CC=C(F)CC1)C(=O)O
InChIInChI=1S/C16H23FN2O3/c1-2-3-4-12(10-18)15(20)19-14(16(21)22)9-11-5-7-13(17)8-6-11/h2-3,5,7,12,14H,4,6,8-10,18H2,1H3,(H,19,20)(H,21,22)/b3-2+/t12-,14?/m1/s1
InChIKeyRFSGSBYSXHFOKH-NNYSPMOASA-N
MW310.37 g/mol
LogP2.06
Rot. Bonds8

About 2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid

2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid (PubChem CID 163927422) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid.

Molecular Properties

Compound Name2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid
PubChem CID163927422
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Name2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid
SMILESC/C=C/C[C@H](CN)C(=O)NC(CC1=CC=C(F)CC1)C(=O)O
InChIInChI=1S/C16H23FN2O3/c1-2-3-4-12(10-18)15(20)19-14(16(21)22)9-11-5-7-13(17)8-6-11/h2-3,5,7,12,14H,4,6,8-10,18H2,1H3,(H,19,20)(H,21,22)/b3-2+/t12-,14?/m1/s1
InChIKeyRFSGSBYSXHFOKH-NNYSPMOASA-N
XLogP2.06
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid?
The IUPAC name of 2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid (CID 163927422) is 2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid.
What is the SMILES notation for 2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid?
The canonical SMILES for 2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid is C/C=C/C[C@H](CN)C(=O)NC(CC1=CC=C(F)CC1)C(=O)O.
What is the InChIKey of 2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid?
The InChIKey is RFSGSBYSXHFOKH-NNYSPMOASA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-2-3-4-12(10-18)15(20)19-14(16(21)22)9-11-5-7-13(17)8-6-11/h2-3,5,7,12,14H,4,6,8-10,18H2,1H3,(H,19,20)(H,21,22)/b3-2+/t12-,14?/m1/s1.
What are the key properties of 2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid?
2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid has a molecular weight of 310.37 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E,2R)-2-(aminomethyl)hex-4-enoyl]amino]-3-(4-fluorocyclohexa-1,3-dien-1-yl)propanoic acid is sourced from PubChem (CID 163927422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).