(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

C19H25FN4O8 — CID 25194656

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(F)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25FN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1
InChIKeyHZZHYOBNLVRPHH-KBPBESRZSA-N
MW456.43 g/mol
LogP1.19
Rot. Bonds13

About (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 25194656) has the molecular formula C19H25FN4O8 and a molecular weight of 456.43 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID25194656
Molecular FormulaC19H25FN4O8
Molecular Weight456.43 g/mol
Exact Mass456.17
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(F)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C19H25FN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1
InChIKeyHZZHYOBNLVRPHH-KBPBESRZSA-N
XLogP1.19
TPSA194.16 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.43
LogP ≤ 51.19
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid (CID 25194656) is (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)Nc1ccc(F)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is HZZHYOBNLVRPHH-KBPBESRZSA-N. The full InChI is InChI=1S/C19H25FN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 456.43 g/mol, XLogP of 1.19, 13 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[(4-fluorophenyl)carbamoylamino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 25194656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).