(2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid

C15H20N2O4 — CID 104966185

IUPAC(2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NC1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-9(18)13(14(19)20)17-15(21)16-12-8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7,9,12-13,18H,4,6,8H2,1H3,(H,19,20)(H2,16,17,21)/t9-,12?,13+/m1/s1
InChIKeyNWLRFABFQCKROQ-SDGSVYFJSA-N
MW292.34 g/mol
LogP1.20
Rot. Bonds4

About (2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid

(2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid (PubChem CID 104966185) has the molecular formula C15H20N2O4 and a molecular weight of 292.34 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
PubChem CID104966185
Molecular FormulaC15H20N2O4
Molecular Weight292.34 g/mol
Exact Mass292.14
IUPAC Name(2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)NC1CCCc2ccccc21)C(=O)O
InChIInChI=1S/C15H20N2O4/c1-9(18)13(14(19)20)17-15(21)16-12-8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7,9,12-13,18H,4,6,8H2,1H3,(H,19,20)(H2,16,17,21)/t9-,12?,13+/m1/s1
InChIKeyNWLRFABFQCKROQ-SDGSVYFJSA-N
XLogP1.20
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
CID 78988055
(2S)-3-phenyl-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]propanoic acid
CID 944231
2-methyl-4-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid
CID 80541261
1-cyclobutyl-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 115617814
2-methoxy-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)propanoic acid
CID 106110085
N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl fluoride
CID 90147743
1-(4-methylpentyl)-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 42954663
methyl-[2-oxo-2-(propan-2-ylamino)ethyl]-[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl]azanium
CID 9049425
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 154774048
3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)butanoic acid
CID 43652089
2-methyl-3-(1,2,3,4-tetrahydronaphthalen-1-ylamino)propanoic acid
CID 43652090
1-benzamido-3-(1,2,3,4-tetrahydronaphthalen-1-yl)urea
CID 47023890

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid (CID 104966185) is (2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid is C[C@@H](O)[C@H](NC(=O)NC1CCCc2ccccc21)C(=O)O.
What is the InChIKey of (2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
The InChIKey is NWLRFABFQCKROQ-SDGSVYFJSA-N. The full InChI is InChI=1S/C15H20N2O4/c1-9(18)13(14(19)20)17-15(21)16-12-8-4-6-10-5-2-3-7-11(10)12/h2-3,5,7,9,12-13,18H,4,6,8H2,1H3,(H,19,20)(H2,16,17,21)/t9-,12?,13+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid?
(2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid has a molecular weight of 292.34 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoylamino)butanoic acid is sourced from PubChem (CID 104966185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).