(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid

C10H16N2O3 — CID 107145224

IUPAC(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid
SMILESC#CCNC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C10H16N2O3/c1-3-5-6-8(9(13)14)12-10(15)11-7-4-2/h2,8H,3,5-7H2,1H3,(H,13,14)(H2,11,12,15)/t8-/m0/s1
InChIKeyHSJCNWHSMCFALR-QMMMGPOBSA-N
MW212.25 g/mol
LogP0.56
Rot. Bonds6

About (2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid

(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid (PubChem CID 107145224) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is (2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid
PubChem CID107145224
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid
SMILESC#CCNC(=O)N[C@@H](CCCC)C(=O)O
InChIInChI=1S/C10H16N2O3/c1-3-5-6-8(9(13)14)12-10(15)11-7-4-2/h2,8H,3,5-7H2,1H3,(H,13,14)(H2,11,12,15)/t8-/m0/s1
InChIKeyHSJCNWHSMCFALR-QMMMGPOBSA-N
XLogP0.56
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(prop-2-ynylcarbamoylamino)pentanoic acid
CID 24704064
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2R)-4-hydroxy-2-(prop-2-ynylcarbamoylamino)butanoic acid
CID 107825465
(2S)-2-(butylcarbamoylamino)hexanoic acid
CID 107144861
(2R)-3-hydroxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 80751293
(2S)-2-(prop-2-ynoylamino)hexanoic acid
CID 107144636
3-methoxy-2-(prop-2-ynylcarbamoylamino)propanoic acid
CID 81084281
(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid
CID 107146017
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710
(2S)-2-[(3-amino-3-oxopropyl)carbamoylamino]hexanoic acid
CID 107145514
(2S)-2-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]hexanoic acid
CID 107146287
2-[(5-amino-5-oxopentyl)carbamoylamino]hexanoic acid
CID 106239123

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid (CID 107145224) is (2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid is C#CCNC(=O)N[C@@H](CCCC)C(=O)O.
What is the InChIKey of (2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid?
The InChIKey is HSJCNWHSMCFALR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-3-5-6-8(9(13)14)12-10(15)11-7-4-2/h2,8H,3,5-7H2,1H3,(H,13,14)(H2,11,12,15)/t8-/m0/s1.
What are the key properties of (2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid?
(2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.56, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(prop-2-ynylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 107145224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).