tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate

C11H24N4O3 — CID 118228805

IUPACtert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate
SMILESCC(C)(C)OC(=O)C(=O)[C@@H](N)CCCNC(N)N
InChIInChI=1S/C11H24N4O3/c1-11(2,3)18-9(17)8(16)7(12)5-4-6-15-10(13)14/h7,10,15H,4-6,12-14H2,1-3H3/t7-/m0/s1
InChIKeyPWIJXGXBMKAPKO-ZETCQYMHSA-N
MW260.34 g/mol
LogP-1.20
Rot. Bonds7

About tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate

tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate (PubChem CID 118228805) has the molecular formula C11H24N4O3 and a molecular weight of 260.34 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate
PubChem CID118228805
Molecular FormulaC11H24N4O3
Molecular Weight260.34 g/mol
Exact Mass260.18
IUPAC Nametert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate
SMILESCC(C)(C)OC(=O)C(=O)[C@@H](N)CCCNC(N)N
InChIInChI=1S/C11H24N4O3/c1-11(2,3)18-9(17)8(16)7(12)5-4-6-15-10(13)14/h7,10,15H,4-6,12-14H2,1-3H3/t7-/m0/s1
InChIKeyPWIJXGXBMKAPKO-ZETCQYMHSA-N
XLogP-1.20
TPSA133.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 5-1.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-amino-6-[(2-methylpropan-2-yl)oxy]-5,6-dioxohexanoic acid
CID 57090441
(4S,7S)-4,7-diamino-1-(diaminomethylamino)-9-methyldecane-5,6-dione
CID 122418789
4-amino-7-(diaminomethylamino)-2-methylheptan-3-one
CID 148543168
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
tert-butyl (3S)-3-[[(2S)-2-amino-5-(carbamoylamino)pentanoyl]amino]-4-methyl-2-oxopentanoate
CID 175778130
(5S)-5-amino-8-(diaminomethylamino)octane-2,4-dione
CID 89257101
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
2-amino-5-(1-carboxyethylamino)pentanoic acid
CID 22057595
tert-butyl 2-amino-5-fluoropentanoate
CID 5323645

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate?
The IUPAC name of tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate (CID 118228805) is tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate.
What is the SMILES notation for tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate?
The canonical SMILES for tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate is CC(C)(C)OC(=O)C(=O)[C@@H](N)CCCNC(N)N.
What is the InChIKey of tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate?
The InChIKey is PWIJXGXBMKAPKO-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H24N4O3/c1-11(2,3)18-9(17)8(16)7(12)5-4-6-15-10(13)14/h7,10,15H,4-6,12-14H2,1-3H3/t7-/m0/s1.
What are the key properties of tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate?
tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate has a molecular weight of 260.34 g/mol, XLogP of -1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-6-(diaminomethylamino)-2-oxohexanoate is sourced from PubChem (CID 118228805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).