(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid

C12H18N2O5 — CID 106222858

IUPAC(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
SMILESC#CCCCNC(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-2-3-4-8-13-12(19)14-9(11(17)18)6-5-7-10(15)16/h1,9H,3-8H2,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m1/s1
InChIKeyIZWYELKLOXYTTB-SECBINFHSA-N
MW270.28 g/mol
LogP0.41
Rot. Bonds9

About (2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid

(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid (PubChem CID 106222858) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid.

Molecular Properties

Compound Name(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
PubChem CID106222858
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid
SMILESC#CCCCNC(=O)N[C@H](CCCC(=O)O)C(=O)O
InChIInChI=1S/C12H18N2O5/c1-2-3-4-8-13-12(19)14-9(11(17)18)6-5-7-10(15)16/h1,9H,3-8H2,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m1/s1
InChIKeyIZWYELKLOXYTTB-SECBINFHSA-N
XLogP0.41
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(2-prop-2-ynylsulfanylethylcarbamoylamino)hexanedioic acid
CID 106431171
2-(hex-5-ynylcarbamoylamino)-4-hydroxybutanoic acid
CID 106216120
(2R)-2-(4-methylsulfanylbutylcarbamoylamino)hexanedioic acid
CID 107841137
(2S)-6-amino-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide
CID 157420455
(2R)-2-[3-(cyclopropylamino)propylcarbamoylamino]hexanedioic acid
CID 107838733
(2R)-2-(2-cyclopropylethylcarbamoylamino)hexanedioic acid
CID 107840303
tetrakis(carbon dioxide);bis((2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid);bis((2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid)
CID 158723521
(2R)-3-(4-hydroxyphenyl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
CID 106222960
bis(carbon dioxide);(2S)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;(2R)-2-(3-carboxypropylcarbamoylamino)-6-(propan-2-ylamino)hexanoic acid;methane
CID 161121037
2-(pentylcarbamoylamino)pentanedioic acid
CID 61183421
(2R)-3-(1H-imidazol-5-yl)-2-(pent-4-ynylcarbamoylamino)propanoic acid
CID 114160258
4-oxo-4-(pent-4-ynylcarbamoylamino)butanoic acid
CID 106222414

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid?
The IUPAC name of (2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid (CID 106222858) is (2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid.
What is the SMILES notation for (2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid?
The canonical SMILES for (2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid is C#CCCCNC(=O)N[C@H](CCCC(=O)O)C(=O)O.
What is the InChIKey of (2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid?
The InChIKey is IZWYELKLOXYTTB-SECBINFHSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-2-3-4-8-13-12(19)14-9(11(17)18)6-5-7-10(15)16/h1,9H,3-8H2,(H,15,16)(H,17,18)(H2,13,14,19)/t9-/m1/s1.
What are the key properties of (2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid?
(2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid has a molecular weight of 270.28 g/mol, XLogP of 0.41, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(pent-4-ynylcarbamoylamino)hexanedioic acid is sourced from PubChem (CID 106222858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).