(2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate

C16H30N6O10 — CID 87756769

IUPAC(2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate
SMILESC[C@@H](O)[C@H](N)C(=O)OC[C@H](N)C(=O)O.NC(=O)CC[C@H](N)C(=O)OC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C9H16N4O5.C7H14N2O5/c10-4(1-2-6(12)14)8(16)18-9(17)5(11)3-7(13)15;1-3(10)5(9)7(13)14-2-4(8)6(11)12/h4-5H,1-3,10-11H2,(H2,12,14)(H2,13,15);3-5,10H,2,8-9H2,1H3,(H,11,12)/t4-,5-;3-,4+,5+/m01/s1
InChIKeyWVFRGSHRBHMQTB-QGBMGKIZSA-N
MW466.45 g/mol
LogP-5.50
Rot. Bonds12

About (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate

(2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate (PubChem CID 87756769) has the molecular formula C16H30N6O10 and a molecular weight of 466.45 g/mol. Its IUPAC name is (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate.

Molecular Properties

Compound Name(2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate
PubChem CID87756769
Molecular FormulaC16H30N6O10
Molecular Weight466.45 g/mol
Exact Mass466.20
IUPAC Name(2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate
SMILESC[C@@H](O)[C@H](N)C(=O)OC[C@H](N)C(=O)O.NC(=O)CC[C@H](N)C(=O)OC(=O)[C@@H](N)CC(N)=O
InChIInChI=1S/C9H16N4O5.C7H14N2O5/c10-4(1-2-6(12)14)8(16)18-9(17)5(11)3-7(13)15;1-3(10)5(9)7(13)14-2-4(8)6(11)12/h4-5H,1-3,10-11H2,(H2,12,14)(H2,13,15);3-5,10H,2,8-9H2,1H3,(H,11,12)/t4-,5-;3-,4+,5+/m01/s1
InChIKeyWVFRGSHRBHMQTB-QGBMGKIZSA-N
XLogP-5.50
TPSA317.46 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500466.45
LogP ≤ 5-5.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate with MolForge

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Related Compounds

(2S,3R)-2-amino-3-hydroxybutanoic acid;[(2S,3R)-2-amino-3-hydroxybutanoyl] (2S)-2,4-diamino-4-oxobutanoate;(2S)-2-amino-3-methylbutanoic acid
CID 87528441
2-hydroxypropanoyl (2S)-2,5-diamino-5-oxopentanoate
CID 87119141
(2S)-2,5-diamino-5-oxopentanoic acid;gold
CID 87376233
[(2S)-2-amino-3-[(2S)-2-aminopropanoyl]oxypropanoyl] (2S,3R)-2-amino-3-hydroxybutanoate
CID 57045399
2-amino-3-hydroxybutanoic acid;2-amino-3-methylbutanoic acid;2,4-diamino-4-oxobutanoic acid
CID 138556645
(2S)-2,5-diamino-5-oxo(413C)pentanoic acid
CID 71309916
2,5-bis(15N)(azanyl)-5-oxopentanoic acid
CID 87103617
2,5-diamino-5-oxopentanoic acid
CID 738
[(2S)-2,4-diamino-4-oxobutanoyl] (2S,3S)-2-amino-3-methylpentanoate
CID 57067480
2,5-diamino-5-oxopentanoic acid;dihydrochloride
CID 174895279
2,5-diamino-5-oxopentanoic acid;dihydrate
CID 174966770
aluminum 2,5-diamino-5-oxopentanoic acid
CID 20532187

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate?
The IUPAC name of (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate (CID 87756769) is (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate.
What is the SMILES notation for (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate?
The canonical SMILES for (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate is C[C@@H](O)[C@H](N)C(=O)OC[C@H](N)C(=O)O.NC(=O)CC[C@H](N)C(=O)OC(=O)[C@@H](N)CC(N)=O.
What is the InChIKey of (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate?
The InChIKey is WVFRGSHRBHMQTB-QGBMGKIZSA-N. The full InChI is InChI=1S/C9H16N4O5.C7H14N2O5/c10-4(1-2-6(12)14)8(16)18-9(17)5(11)3-7(13)15;1-3(10)5(9)7(13)14-2-4(8)6(11)12/h4-5H,1-3,10-11H2,(H2,12,14)(H2,13,15);3-5,10H,2,8-9H2,1H3,(H,11,12)/t4-,5-;3-,4+,5+/m01/s1.
What are the key properties of (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate?
(2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate has a molecular weight of 466.45 g/mol, XLogP of -5.50, 12 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[(2S,3R)-2-amino-3-hydroxybutanoyl]oxypropanoic acid;[(2S)-2,4-diamino-4-oxobutanoyl] (2S)-2,5-diamino-5-oxopentanoate is sourced from PubChem (CID 87756769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).