2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid

C12H25N3O6 — CID 73069397

IUPAC2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid
SMILESNC(CCC(O)CNCC(O)CCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C12H25N3O6/c13-9(11(18)19)3-1-7(16)5-15-6-8(17)2-4-10(14)12(20)21/h7-10,15-17H,1-6,13-14H2,(H,18,19)(H,20,21)
InChIKeyCOYAOJMPFAKKAM-UHFFFAOYSA-N
MW307.35 g/mol
LogP-2.32
Rot. Bonds12

About 2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid

2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid (PubChem CID 73069397) has the molecular formula C12H25N3O6 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid.

Molecular Properties

Compound Name2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid
PubChem CID73069397
Molecular FormulaC12H25N3O6
Molecular Weight307.35 g/mol
Exact Mass307.17
IUPAC Name2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid
SMILESNC(CCC(O)CNCC(O)CCC(N)C(=O)O)C(=O)O
InChIInChI=1S/C12H25N3O6/c13-9(11(18)19)3-1-7(16)5-15-6-8(17)2-4-10(14)12(20)21/h7-10,15-17H,1-6,13-14H2,(H,18,19)(H,20,21)
InChIKeyCOYAOJMPFAKKAM-UHFFFAOYSA-N
XLogP-2.32
TPSA179.13 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.35
LogP ≤ 5-2.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,5S)-2,5-diaminohexanedioic acid
CID 22871875
(5S)-2,6-diamino-5-hydroxyhexanoic acid
CID 123323181
2,6-diamino-5-hydroxyhexanoic acid;hydrochloride
CID 2724399
(2S)-2,6-diamino-5-deuteriooxyhexanoic acid
CID 57084949
2,6-diamino-5-hydroxyhexanoic acid;phosphoric acid
CID 21126144
(2S,7S)-2,7-diaminooctanedioic acid
CID 7033159
2,6-diaminoheptanedioic acid
CID 865
(2S)-2-aminohexanoic acid;(2S,5S)-2,6-diamino-5-hydroxyhexanoic acid
CID 170901472
(2R)-2-amino-5-methylhexanoic acid
CID 40537121
(2S,5R)-2,5-diamino-6,6,6-trifluorohexanoic acid
CID 39869181
(2S)-2-amino-5-(18F)fluoro-6,6-dihydroxyhexanoic acid
CID 52938621
2-amino-4-(aminomethylamino)butanoic acid
CID 58794826

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid?
The IUPAC name of 2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid (CID 73069397) is 2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid.
What is the SMILES notation for 2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid?
The canonical SMILES for 2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid is NC(CCC(O)CNCC(O)CCC(N)C(=O)O)C(=O)O.
What is the InChIKey of 2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid?
The InChIKey is COYAOJMPFAKKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O6/c13-9(11(18)19)3-1-7(16)5-15-6-8(17)2-4-10(14)12(20)21/h7-10,15-17H,1-6,13-14H2,(H,18,19)(H,20,21).
What are the key properties of 2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid?
2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid has a molecular weight of 307.35 g/mol, XLogP of -2.32, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(5-amino-5-carboxy-2-hydroxypentyl)amino]-5-hydroxyhexanoic acid is sourced from PubChem (CID 73069397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).