2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid

C15H16N2O3 — CID 107843037

IUPAC2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)NC1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H16N2O3/c1-2-5-13(14(18)19)17-15(20)16-12-8-10-6-3-4-7-11(10)9-12/h1,3-4,6-7,12-13H,5,8-9H2,(H,18,19)(H2,16,17,20)
InChIKeyNMSOBWKKDQHXDX-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.93
Rot. Bonds4

About 2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid

2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid (PubChem CID 107843037) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid
PubChem CID107843037
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid
SMILESC#CCC(NC(=O)NC1Cc2ccccc2C1)C(=O)O
InChIInChI=1S/C15H16N2O3/c1-2-5-13(14(18)19)17-15(20)16-12-8-10-6-3-4-7-11(10)9-12/h1,3-4,6-7,12-13H,5,8-9H2,(H,18,19)(H2,16,17,20)
InChIKeyNMSOBWKKDQHXDX-UHFFFAOYSA-N
XLogP0.93
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.93
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

(2S)-2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-4-methylpentanoic acid
CID 107842992
(2R)-4-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoylamino)butanoic acid
CID 107827485
3-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)butanoic acid
CID 107843016
2-(1,2,3,4-tetrahydroquinoline-3-carbonylamino)pent-4-ynoic acid
CID 106901670
(2S)-2-(2,6-dichloroanilino)-3-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)propanoic acid
CID 139490884
2-(phenylmethoxycarbonylamino)pent-4-ynoic acid
CID 15453291
4-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122010016
2-[(2,3-dihydro-1H-inden-2-ylcarbamoylamino)methyl]-3-methylbutanoic acid
CID 107843074
2-(2,3-dihydro-1H-indene-2-carbonylamino)butanedioic acid
CID 106892454
3-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)propanoic acid
CID 114007977
2-hydroxy-4-(1,2,3,4-tetrahydronaphthalen-2-ylcarbamoylamino)butanoic acid
CID 107839632
(2S)-2-(cyclopropylcarbamoylamino)-4-phenylbutanoic acid
CID 104983243

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid?
The IUPAC name of 2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid (CID 107843037) is 2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid.
What is the SMILES notation for 2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid?
The canonical SMILES for 2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid is C#CCC(NC(=O)NC1Cc2ccccc2C1)C(=O)O.
What is the InChIKey of 2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid?
The InChIKey is NMSOBWKKDQHXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-2-5-13(14(18)19)17-15(20)16-12-8-10-6-3-4-7-11(10)9-12/h1,3-4,6-7,12-13H,5,8-9H2,(H,18,19)(H2,16,17,20).
What are the key properties of 2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid?
2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid has a molecular weight of 272.30 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1H-inden-2-ylcarbamoylamino)pent-4-ynoic acid is sourced from PubChem (CID 107843037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).