(2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid

C17H27NO2 — CID 175928671

IUPAC(2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid
SMILESC#CCCCCN(CCCCC#C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H27NO2/c1-5-7-9-11-13-18(14-12-10-8-6-2)16(15(3)4)17(19)20/h1-2,15-16H,7-14H2,3-4H3,(H,19,20)/t16-/m0/s1
InChIKeyNVYOIORXUJWHNC-INIZCTEOSA-N
MW277.41 g/mol
LogP3.00
Rot. Bonds11

About (2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid

(2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid (PubChem CID 175928671) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is (2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid
PubChem CID175928671
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name(2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid
SMILESC#CCCCCN(CCCCC#C)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C17H27NO2/c1-5-7-9-11-13-18(14-12-10-8-6-2)16(15(3)4)17(19)20/h1-2,15-16H,7-14H2,3-4H3,(H,19,20)/t16-/m0/s1
InChIKeyNVYOIORXUJWHNC-INIZCTEOSA-N
XLogP3.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

carbonic acid;hept-6-yn-1-amine;bis(2-methylpropane)
CID 174059622
2-[2-hydroxyethyl(propyl)amino]-3-methylbutanoic acid
CID 61425240
2-[bis(carboxymethyl)amino]-3-methylbutanoic acid
CID 23422375
(2S)-2-[bis(phosphonomethyl)amino]-3-methylbutanoic acid
CID 87461807
(2S,3R)-3-hydroxy-2-methyloct-7-ynoic acid
CID 11789635
(2R)-3-methyl-2-[methyl(undecyl)amino]butanoic acid
CID 154125332
(2R)-2-aminooct-7-ynoic acid
CID 87403836
(2S)-2-[(4-chlorophenyl)methyl-pentylamino]-3-methylbutanoic acid
CID 67246584
N-methyl-N-oct-7-ynyloct-7-yn-1-amine
CID 170134765
3-[hex-5-ynylcarbamoyl(methyl)amino]-2-methylpropanoic acid
CID 106216057
2-(4-hept-6-ynoylpiperazin-1-yl)propanoic acid
CID 114028499
2-bromooctadec-17-ynoic acid
CID 102493434

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid (CID 175928671) is (2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid is C#CCCCCN(CCCCC#C)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid?
The InChIKey is NVYOIORXUJWHNC-INIZCTEOSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-7-9-11-13-18(14-12-10-8-6-2)16(15(3)4)17(19)20/h1-2,15-16H,7-14H2,3-4H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid?
(2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.00, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(hex-5-ynyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 175928671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).