(3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane

C27H34N2O7 — CID 160704764

IUPAC(3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane
SMILESC.NC1c2ccccc2OCC1O.N[C@H]1c2ccccc2OC[C@H]1O.O=C(O)C(O)c1ccccc1
InChIInChI=1S/2C9H11NO2.C8H8O3.CH4/c2*10-9-6-3-1-2-4-8(6)12-5-7(9)11;9-7(8(10)11)6-4-2-1-3-5-6;/h2*1-4,7,9,11H,5,10H2;1-5,7,9H,(H,10,11);1H4/t7-,9+;;;/m1.../s1
InChIKeyRRBRLHXNSWSDDC-KDBADBPNSA-N
MW498.58 g/mol
LogP2.32
Rot. Bonds2

About (3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane

(3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane (PubChem CID 160704764) has the molecular formula C27H34N2O7 and a molecular weight of 498.58 g/mol. Its IUPAC name is (3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane.

Molecular Properties

Compound Name(3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane
PubChem CID160704764
Molecular FormulaC27H34N2O7
Molecular Weight498.58 g/mol
Exact Mass498.24
IUPAC Name(3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane
SMILESC.NC1c2ccccc2OCC1O.N[C@H]1c2ccccc2OC[C@H]1O.O=C(O)C(O)c1ccccc1
InChIInChI=1S/2C9H11NO2.C8H8O3.CH4/c2*10-9-6-3-1-2-4-8(6)12-5-7(9)11;9-7(8(10)11)6-4-2-1-3-5-6;/h2*1-4,7,9,11H,5,10H2;1-5,7,9H,(H,10,11);1H4/t7-,9+;;;/m1.../s1
InChIKeyRRBRLHXNSWSDDC-KDBADBPNSA-N
XLogP2.32
TPSA168.49 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.58
LogP ≤ 52.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-hydroxy-2-phenylacetic acid
CID 139040954
2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-hydroxyacetic acid
CID 11019130
(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 69001631
(2S)-2-hydroxy-2-phenylacetic acid;hydrate
CID 139987845
(2S)-2-hydroxy-2-phenylacetic acid;hydrochloride
CID 141322731
azane;2-hydroxy-2-phenylacetic acid
CID 23617102
(2R)-2-hydroxy-2-phenylacetic acid;rhodium
CID 174857137
(2R)-2-hydroxy-2-phenylacetic acid;zinc
CID 57473641
barium(2+);hydride;2-hydroxy-2-phenylacetic acid
CID 172999796
azane;(2R)-2-hydroxy-2-phenylacetic acid;hydrate
CID 70117102
magnesium;hydride;2-hydroxy-2-phenylacetic acid
CID 173047691
3-propan-2-ylsulfonyl-3,4-dihydro-2H-chromen-4-amine
CID 64676596

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane?
The IUPAC name of (3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane (CID 160704764) is (3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane.
What is the SMILES notation for (3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane?
The canonical SMILES for (3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane is C.NC1c2ccccc2OCC1O.N[C@H]1c2ccccc2OC[C@H]1O.O=C(O)C(O)c1ccccc1.
What is the InChIKey of (3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane?
The InChIKey is RRBRLHXNSWSDDC-KDBADBPNSA-N. The full InChI is InChI=1S/2C9H11NO2.C8H8O3.CH4/c2*10-9-6-3-1-2-4-8(6)12-5-7(9)11;9-7(8(10)11)6-4-2-1-3-5-6;/h2*1-4,7,9,11H,5,10H2;1-5,7,9H,(H,10,11);1H4/t7-,9+;;;/m1.../s1.
What are the key properties of (3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane?
(3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane has a molecular weight of 498.58 g/mol, XLogP of 2.32, 2 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-amino-3,4-dihydro-2H-chromen-3-ol;4-amino-3,4-dihydro-2H-chromen-3-ol;2-hydroxy-2-phenylacetic acid;methane is sourced from PubChem (CID 160704764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).