2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane

C19H35N3O5 — CID 145152386

IUPAC2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane
SMILESCC.NC(CCCCOCc1ccccc1)C(=O)O.NCCC(N)C(=O)O
InChIInChI=1S/C13H19NO3.C4H10N2O2.C2H6/c14-12(13(15)16)8-4-5-9-17-10-11-6-2-1-3-7-11;5-2-1-3(6)4(7)8;1-2/h1-3,6-7,12H,4-5,8-10,14H2,(H,15,16);3H,1-2,5-6H2,(H,7,8);1-2H3
InChIKeyMTOPNDWPAFBBCP-UHFFFAOYSA-N
MW385.51 g/mol
LogP1.56
Rot. Bonds11

About 2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane

2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane (PubChem CID 145152386) has the molecular formula C19H35N3O5 and a molecular weight of 385.51 g/mol. Its IUPAC name is 2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane.

Molecular Properties

Compound Name2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane
PubChem CID145152386
Molecular FormulaC19H35N3O5
Molecular Weight385.51 g/mol
Exact Mass385.26
IUPAC Name2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane
SMILESCC.NC(CCCCOCc1ccccc1)C(=O)O.NCCC(N)C(=O)O
InChIInChI=1S/C13H19NO3.C4H10N2O2.C2H6/c14-12(13(15)16)8-4-5-9-17-10-11-6-2-1-3-7-11;5-2-1-3(6)4(7)8;1-2/h1-3,6-7,12H,4-5,8-10,14H2,(H,15,16);3H,1-2,5-6H2,(H,7,8);1-2H3
InChIKeyMTOPNDWPAFBBCP-UHFFFAOYSA-N
XLogP1.56
TPSA161.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-4-phenylmethoxybutanoic acid
CID 51340689
2-hydroxy-18-phenylmethoxyoctadecanoic acid
CID 101300553
(6S)-2,6-diamino-7-oxo-7-phenylmethoxyheptanoic acid
CID 70487944
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421896
(4S)-4-amino-7-phenylmethoxyheptan-3-one;ethene;formaldehyde;molecular hydrogen;propan-1-amine
CID 166485679
(2S)-2-amino-3-phenylpropanoic acid;(2R)-2,6-diaminohexanoic acid
CID 157149323
3-amino-4-phenylmethoxybutan-2-one
CID 3355727
(2R)-6-phenylmethoxyhexan-2-ol
CID 50901799
benzyl 2,6-diaminohexanoate;hydrochloride
CID 67841130
1-methoxy-6-phenylmethoxyhexan-2-amine
CID 130588590
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane?
The IUPAC name of 2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane (CID 145152386) is 2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane.
What is the SMILES notation for 2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane?
The canonical SMILES for 2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane is CC.NC(CCCCOCc1ccccc1)C(=O)O.NCCC(N)C(=O)O.
What is the InChIKey of 2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane?
The InChIKey is MTOPNDWPAFBBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3.C4H10N2O2.C2H6/c14-12(13(15)16)8-4-5-9-17-10-11-6-2-1-3-7-11;5-2-1-3(6)4(7)8;1-2/h1-3,6-7,12H,4-5,8-10,14H2,(H,15,16);3H,1-2,5-6H2,(H,7,8);1-2H3.
What are the key properties of 2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane?
2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane has a molecular weight of 385.51 g/mol, XLogP of 1.56, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-phenylmethoxyhexanoic acid;2,4-diaminobutanoic acid;ethane is sourced from PubChem (CID 145152386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).