(2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid

C12H16N2O6 — CID 107833216

IUPAC(2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid
SMILESO=C(CCCNC(=O)c1ccco1)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H16N2O6/c15-8(12(18)19)7-14-10(16)4-1-5-13-11(17)9-3-2-6-20-9/h2-3,6,8,15H,1,4-5,7H2,(H,13,17)(H,14,16)(H,18,19)/t8-/m0/s1
InChIKeyXASYBDDOOXSWDA-QMMMGPOBSA-N
MW284.27 g/mol
LogP-0.65
Rot. Bonds8

About (2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid

(2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid (PubChem CID 107833216) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is (2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid
PubChem CID107833216
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name(2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid
SMILESO=C(CCCNC(=O)c1ccco1)NC[C@H](O)C(=O)O
InChIInChI=1S/C12H16N2O6/c15-8(12(18)19)7-14-10(16)4-1-5-13-11(17)9-3-2-6-20-9/h2-3,6,8,15H,1,4-5,7H2,(H,13,17)(H,14,16)(H,18,19)/t8-/m0/s1
InChIKeyXASYBDDOOXSWDA-QMMMGPOBSA-N
XLogP-0.65
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-[3-(furan-2-carbonylamino)propanoylamino]-2-hydroxypropanoic acid
CID 107833526
N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]-4-oxobutyl]furan-2-carboxamide
CID 106164627
N-[4-[(2-cyclopropyl-2-hydroxyethyl)amino]-4-oxobutyl]furan-2-carboxamide
CID 63294741
2-[4-(furan-2-carbonylamino)butanoylamino]-3-methylbutanoic acid
CID 43353978
N-[4-(1,3-dihydroxypropan-2-ylamino)-4-oxobutyl]furan-2-carboxamide
CID 65312462
3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxy-2-methylpropanoic acid
CID 66172562
N-[10-(furan-2-carbonylamino)decyl]furan-2-carboxamide
CID 3147438
(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
CID 114006473
N-[4-(1-hydroxypropan-2-ylamino)-4-oxobutyl]furan-2-carboxamide
CID 43418787
N-[4-[[(2R)-1-hydroxypropan-2-yl]amino]-4-oxobutyl]furan-2-carboxamide
CID 79030673
N-[2-(pentanoylamino)ethyl]furan-2-carboxamide
CID 33189840
N-[3-(2-ethylbutylamino)-3-oxopropyl]furan-2-carboxamide
CID 115612648

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid (CID 107833216) is (2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid is O=C(CCCNC(=O)c1ccco1)NC[C@H](O)C(=O)O.
What is the InChIKey of (2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid?
The InChIKey is XASYBDDOOXSWDA-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16N2O6/c15-8(12(18)19)7-14-10(16)4-1-5-13-11(17)9-3-2-6-20-9/h2-3,6,8,15H,1,4-5,7H2,(H,13,17)(H,14,16)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid?
(2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid has a molecular weight of 284.27 g/mol, XLogP of -0.65, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(furan-2-carbonylamino)butanoylamino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).