1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate

C10H20N2O3 — CID 154468834

IUPAC1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate
SMILESCOCC(C)OC(=O)C(N)/C=C\C(C)N
InChIInChI=1S/C10H20N2O3/c1-7(11)4-5-9(12)10(13)15-8(2)6-14-3/h4-5,7-9H,6,11-12H2,1-3H3/b5-4-
InChIKeyKVRSJWAKEQNXRP-PLNGDYQASA-N
MW216.28 g/mol
LogP-0.20
Rot. Bonds6

About 1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate

1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate (PubChem CID 154468834) has the molecular formula C10H20N2O3 and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate.

Molecular Properties

Compound Name1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate
PubChem CID154468834
Molecular FormulaC10H20N2O3
Molecular Weight216.28 g/mol
Exact Mass216.15
IUPAC Name1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate
SMILESCOCC(C)OC(=O)C(N)/C=C\C(C)N
InChIInChI=1S/C10H20N2O3/c1-7(11)4-5-9(12)10(13)15-8(2)6-14-3/h4-5,7-9H,6,11-12H2,1-3H3/b5-4-
InChIKeyKVRSJWAKEQNXRP-PLNGDYQASA-N
XLogP-0.20
TPSA87.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-methoxypropan-2-yl] 2-amino-3-methylbutanoate;hydrochloride
CID 122538818
ethyl (Z)-2,5-diaminohex-3-enoate
CID 154468821
1-methoxypropan-2-yl 2-sulfanylpropanoate
CID 91488591
1-methoxypropan-2-yl (2R)-2-amino-3,3-dimethylbutanoate
CID 103927421
1-methoxypropan-2-yl (2S)-2-amino-4-hydroxybutanoate
CID 107825394
bis(1-methoxypropan-2-yl) (E)-but-2-enedioate
CID 19782902
2-[(Z)-2,5-diaminohex-3-enoyl]oxyacetic acid
CID 154468824
1-methoxypropan-2-yl (2S)-3-amino-2-hydroxypropanoate
CID 107837627
1-methoxypropan-2-yl 2-ethoxypropanoate
CID 88537715
1-methoxypropan-2-yl (2S)-2-aminohexanoate
CID 107145228
1-methoxypropan-2-yl 2,3,3,3-tetrafluoropropanoate
CID 88537567
2-O,3-O-bis(1-methoxypropan-2-yl) 1-O,4-O-dimethyl butane-1,2,3,4-tetracarboxylate
CID 58177628

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate?
The IUPAC name of 1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate (CID 154468834) is 1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate.
What is the SMILES notation for 1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate?
The canonical SMILES for 1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate is COCC(C)OC(=O)C(N)/C=C\C(C)N.
What is the InChIKey of 1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate?
The InChIKey is KVRSJWAKEQNXRP-PLNGDYQASA-N. The full InChI is InChI=1S/C10H20N2O3/c1-7(11)4-5-9(12)10(13)15-8(2)6-14-3/h4-5,7-9H,6,11-12H2,1-3H3/b5-4-.
What are the key properties of 1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate?
1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate has a molecular weight of 216.28 g/mol, XLogP of -0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxypropan-2-yl (Z)-2,5-diaminohex-3-enoate is sourced from PubChem (CID 154468834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).