(4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid

C10H21N3O3 — CID 139916200

IUPAC(4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid
SMILESCCC(N)(C(=O)O)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C10H21N3O3/c1-2-10(13,9(15)16)8(14)7(12)5-3-4-6-11/h7H,2-6,11-13H2,1H3,(H,15,16)/t7-,10?/m0/s1
InChIKeyNSERTNBICLTBAQ-BYDSUWOYSA-N
MW231.30 g/mol
LogP-0.80
Rot. Bonds8

About (4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid

(4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid (PubChem CID 139916200) has the molecular formula C10H21N3O3 and a molecular weight of 231.30 g/mol. Its IUPAC name is (4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid.

Molecular Properties

Compound Name(4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid
PubChem CID139916200
Molecular FormulaC10H21N3O3
Molecular Weight231.30 g/mol
Exact Mass231.16
IUPAC Name(4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid
SMILESCCC(N)(C(=O)O)C(=O)[C@@H](N)CCCCN
InChIInChI=1S/C10H21N3O3/c1-2-10(13,9(15)16)8(14)7(12)5-3-4-6-11/h7H,2-6,11-13H2,1H3,(H,15,16)/t7-,10?/m0/s1
InChIKeyNSERTNBICLTBAQ-BYDSUWOYSA-N
XLogP-0.80
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-2,4,8-triamino-2-(hydroxymethyl)-3-oxooctanoic acid
CID 141082630
(5S)-5,9-diamino-3,3-dimethylnonan-4-one
CID 166782124
4,4,6,10-tetraaminodecan-5-one
CID 126506063
2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid
CID 87316835
2-aminobutan-2-yl (2S)-2,6-diaminohexanoate
CID 139681735
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
4,8-diamino-2,2-dimethyl-1-sulfanyloctan-3-one
CID 139474804
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of (4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid?
The IUPAC name of (4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid (CID 139916200) is (4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid.
What is the SMILES notation for (4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid?
The canonical SMILES for (4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid is CCC(N)(C(=O)O)C(=O)[C@@H](N)CCCCN.
What is the InChIKey of (4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid?
The InChIKey is NSERTNBICLTBAQ-BYDSUWOYSA-N. The full InChI is InChI=1S/C10H21N3O3/c1-2-10(13,9(15)16)8(14)7(12)5-3-4-6-11/h7H,2-6,11-13H2,1H3,(H,15,16)/t7-,10?/m0/s1.
What are the key properties of (4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid?
(4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid has a molecular weight of 231.30 g/mol, XLogP of -0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,4,8-triamino-2-ethyl-3-oxooctanoic acid is sourced from PubChem (CID 139916200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).