tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate

C16H31N3O4 — CID 118449429

IUPACtert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate
SMILESC[C@H](NCC(=O)[C@@H](N)CCCCN)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-11(13(20)9-15(22)23-16(2,3)4)19-10-14(21)12(18)7-5-6-8-17/h11-12,19H,5-10,17-18H2,1-4H3/t11-,12-/m0/s1
InChIKeySCWCHJPLBXZKSB-RYUDHWBXSA-N
MW329.44 g/mol
LogP0.29
Rot. Bonds11

About tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate

tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate (PubChem CID 118449429) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate
PubChem CID118449429
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Nametert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate
SMILESC[C@H](NCC(=O)[C@@H](N)CCCCN)C(=O)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H31N3O4/c1-11(13(20)9-15(22)23-16(2,3)4)19-10-14(21)12(18)7-5-6-8-17/h11-12,19H,5-10,17-18H2,1-4H3/t11-,12-/m0/s1
InChIKeySCWCHJPLBXZKSB-RYUDHWBXSA-N
XLogP0.29
TPSA124.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

tert-butyl (2R)-2,6-diaminohexanoate
CID 92978498
tert-butyl (5S)-5,9-diamino-2-methyl-4-oxononanoate
CID 173196777
tert-butyl 7-(2,6-diaminohexanoylamino)heptanoate
CID 176967754
tert-butyl 4,8-diaminooctanoate
CID 155444691
ditert-butyl (2S)-2-aminoheptanedioate
CID 129411968
tert-butyl N-[(2R)-7-aminoheptan-2-yl]carbamate;hydrochloride
CID 167718807
(3R)-3,7-diamino-1-(2-oxopropylamino)heptan-2-one
CID 166782161
methyl 5,9-diamino-2-(4-aminobutyl)-4-oxononanoate
CID 118653709
1,1-diisocyanoethyl (2S)-2,6-diaminohexanoate
CID 87560082
2-aminobutan-2-yl (2S)-2,6-diaminohexanoate
CID 139681735
tert-butyl N-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]carbamate
CID 139252847
tert-butyl 7-amino-2-(5-aminopentyl)heptanoate
CID 140652279

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate?
The IUPAC name of tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate (CID 118449429) is tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate.
What is the SMILES notation for tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate?
The canonical SMILES for tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate is C[C@H](NCC(=O)[C@@H](N)CCCCN)C(=O)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate?
The InChIKey is SCWCHJPLBXZKSB-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-11(13(20)9-15(22)23-16(2,3)4)19-10-14(21)12(18)7-5-6-8-17/h11-12,19H,5-10,17-18H2,1-4H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate?
tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate has a molecular weight of 329.44 g/mol, XLogP of 0.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[[(3S)-3,7-diamino-2-oxoheptyl]amino]-3-oxopentanoate is sourced from PubChem (CID 118449429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).