(4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate

C10H14N2O7-2 — CID 131675934

IUPAC(4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate
SMILESN[C@@H](CC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-2/t5-,6-/m0/s1
InChIKeyOWQDWQKWSLFFFR-WDSKDSINSA-L
MW274.23 g/mol
LogP-3.08
Rot. Bonds9

About (4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate

(4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate (PubChem CID 131675934) has the molecular formula C10H14N2O7-2 and a molecular weight of 274.23 g/mol. Its IUPAC name is (4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate.

Molecular Properties

Compound Name(4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate
PubChem CID131675934
Molecular FormulaC10H14N2O7-2
Molecular Weight274.23 g/mol
Exact Mass274.08
IUPAC Name(4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate
SMILESN[C@@H](CC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O
InChIInChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-2/t5-,6-/m0/s1
InChIKeyOWQDWQKWSLFFFR-WDSKDSINSA-L
XLogP-3.08
TPSA176.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 5-3.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

calcium;bis((4S)-4-amino-5-hydroxy-5-oxopentanoate);tetrahydrate
CID 71310219
copper (4S)-5-hydroxy-4-(1-oxidooctadecylideneamino)-5-oxopentanoate
CID 101137764
magnesium;(2S)-2-aminopentanedioate;(2S)-2-aminopentanedioic acid;tetrahydrate
CID 163198340
disodium;2-amino-5-(diaminomethylideneamino)pentanoic acid;2-aminopentanedioate
CID 174872928
disodium;(4S)-4-[(3-fluoro-1-oxidohexylidene)amino]-5-hydroxy-5-oxopentanoate
CID 101278166
sodium;acetic acid;(2S)-2-aminopentanedioic acid;acetate
CID 172856742
(2S)-2-aminopentanedioate;cadmium(2+)
CID 159859619
diazanium;2-aminopentanedioate
CID 22497325
copper (2S)-2-aminopentanedioate
CID 87093217
(2S)-2-aminopentanedioate;nickel(2+)
CID 87532151
tris((2S)-2-aminopentanedioate);bis(cerium(3+))
CID 160944724
(2S)-2-aminopentanedioate;manganese(2+)
CID 10442757

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate?
The IUPAC name of (4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate (CID 131675934) is (4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate.
What is the SMILES notation for (4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate?
The canonical SMILES for (4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate is N[C@@H](CC/C([O-])=N/[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O.
What is the InChIKey of (4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate?
The InChIKey is OWQDWQKWSLFFFR-WDSKDSINSA-L. The full InChI is InChI=1S/C10H16N2O7/c11-5(9(16)17)1-3-7(13)12-6(10(18)19)2-4-8(14)15/h5-6H,1-4,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/p-2/t5-,6-/m0/s1.
What are the key properties of (4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate?
(4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate has a molecular weight of 274.23 g/mol, XLogP of -3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[[(4S)-4-amino-4-carboxy-1-oxidobutylidene]amino]-5-hydroxy-5-oxopentanoate is sourced from PubChem (CID 131675934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).