2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate

C12H21N3O8 — CID 174796115

IUPAC2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate
SMILESC=CC(=O)C(CCC[C@H](N)C(=O)O)N(N)C(C(=O)O)C(=O)O.O
InChIInChI=1S/C12H19N3O7.H2O/c1-2-8(16)7(5-3-4-6(13)10(17)18)15(14)9(11(19)20)12(21)22;/h2,6-7,9H,1,3-5,13-14H2,(H,17,18)(H,19,20)(H,21,22);1H2/t6-,7?;/m0./s1
InChIKeyAUPRHXSMZAZPTE-OXIGJRIQSA-N
MW335.31 g/mol
LogP-2.42
Rot. Bonds11

About 2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate

2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate (PubChem CID 174796115) has the molecular formula C12H21N3O8 and a molecular weight of 335.31 g/mol. Its IUPAC name is 2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate.

Molecular Properties

Compound Name2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate
PubChem CID174796115
Molecular FormulaC12H21N3O8
Molecular Weight335.31 g/mol
Exact Mass335.13
IUPAC Name2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate
SMILESC=CC(=O)C(CCC[C@H](N)C(=O)O)N(N)C(C(=O)O)C(=O)O.O
InChIInChI=1S/C12H19N3O7.H2O/c1-2-8(16)7(5-3-4-6(13)10(17)18)15(14)9(11(19)20)12(21)22;/h2,6-7,9H,1,3-5,13-14H2,(H,17,18)(H,19,20)(H,21,22);1H2/t6-,7?;/m0./s1
InChIKeyAUPRHXSMZAZPTE-OXIGJRIQSA-N
XLogP-2.42
TPSA215.75 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 5-2.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-diaminoheptanedioic acid
CID 865
(2S)-2,6-diamino-7-oxodeca-8,9-dienoic acid
CID 154502054
(2R)-2-aminohept-6-enoic acid
CID 71352792
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
(2R,8R)-2,8-diaminononanedioic acid
CID 6994849
buta-1,3-diene;2,6-diaminohexanoic acid
CID 167473831
(2S)-2-amino-6-oxo-6-prop-2-enoxyhexanoic acid
CID 71377128
2-aminodecanoic acid;prop-2-enoic acid
CID 160700626
(2S)-2-amino-6-(prop-2-enoylamino)hexanoic acid
CID 11641210
bis((2R)-2,5-diaminopentanoic acid);formaldehyde
CID 174922370
(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
2-amino-7-sulfanylheptanoic acid
CID 56957911

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate?
The IUPAC name of 2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate (CID 174796115) is 2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate.
What is the SMILES notation for 2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate?
The canonical SMILES for 2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate is C=CC(=O)C(CCC[C@H](N)C(=O)O)N(N)C(C(=O)O)C(=O)O.O.
What is the InChIKey of 2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate?
The InChIKey is AUPRHXSMZAZPTE-OXIGJRIQSA-N. The full InChI is InChI=1S/C12H19N3O7.H2O/c1-2-8(16)7(5-3-4-6(13)10(17)18)15(14)9(11(19)20)12(21)22;/h2,6-7,9H,1,3-5,13-14H2,(H,17,18)(H,19,20)(H,21,22);1H2/t6-,7?;/m0./s1.
What are the key properties of 2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate?
2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate has a molecular weight of 335.31 g/mol, XLogP of -2.42, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[(8S)-8-amino-8-carboxy-3-oxooct-1-en-4-yl]amino]propanedioic acid;hydrate is sourced from PubChem (CID 174796115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).