(2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid

C24H30FN5O8 — CID 71275715

IUPAC(2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid
SMILESCN(C(=O)[C@H](CC(=O)O)NC(=O)CCc1ccc(-n2cc(CCCF)nn2)cc1)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C24H30FN5O8/c1-29(19(24(37)38)9-11-21(32)33)23(36)18(13-22(34)35)26-20(31)10-6-15-4-7-17(8-5-15)30-14-16(27-28-30)3-2-12-25/h4-5,7-8,14,18-19H,2-3,6,9-13H2,1H3,(H,26,31)(H,32,33)(H,34,35)(H,37,38)/t18-,19-/m0/s1
InChIKeyUGIADSACDUEJHZ-OALUTQOASA-N
MW535.53 g/mol
LogP0.84
Rot. Bonds16

About (2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid

(2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid (PubChem CID 71275715) has the molecular formula C24H30FN5O8 and a molecular weight of 535.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid
PubChem CID71275715
Molecular FormulaC24H30FN5O8
Molecular Weight535.53 g/mol
Exact Mass535.21
IUPAC Name(2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid
SMILESCN(C(=O)[C@H](CC(=O)O)NC(=O)CCc1ccc(-n2cc(CCCF)nn2)cc1)[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C24H30FN5O8/c1-29(19(24(37)38)9-11-21(32)33)23(36)18(13-22(34)35)26-20(31)10-6-15-4-7-17(8-5-15)30-14-16(27-28-30)3-2-12-25/h4-5,7-8,14,18-19H,2-3,6,9-13H2,1H3,(H,26,31)(H,32,33)(H,34,35)(H,37,38)/t18-,19-/m0/s1
InChIKeyUGIADSACDUEJHZ-OALUTQOASA-N
XLogP0.84
TPSA192.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid (CID 71275715) is (2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid is CN(C(=O)[C@H](CC(=O)O)NC(=O)CCc1ccc(-n2cc(CCCF)nn2)cc1)[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid?
The InChIKey is UGIADSACDUEJHZ-OALUTQOASA-N. The full InChI is InChI=1S/C24H30FN5O8/c1-29(19(24(37)38)9-11-21(32)33)23(36)18(13-22(34)35)26-20(31)10-6-15-4-7-17(8-5-15)30-14-16(27-28-30)3-2-12-25/h4-5,7-8,14,18-19H,2-3,6,9-13H2,1H3,(H,26,31)(H,32,33)(H,34,35)(H,37,38)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid?
(2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid has a molecular weight of 535.53 g/mol, XLogP of 0.84, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-carboxy-2-[3-[4-[4-(3-fluoropropyl)triazol-1-yl]phenyl]propanoylamino]propanoyl]-methylamino]pentanedioic acid is sourced from PubChem (CID 71275715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).