propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate

C16H28N2O5 — CID 170445067

IUPACpropan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate
SMILES[H]/N=C/C(=O)CCC[C@H](NC(=O)[C@@H](O)CCCC)C(=O)OC(C)C
InChIInChI=1S/C16H28N2O5/c1-4-5-9-14(20)15(21)18-13(16(22)23-11(2)3)8-6-7-12(19)10-17/h10-11,13-14,17,20H,4-9H2,1-3H3,(H,18,21)/b17-10+/t13-,14-/m0/s1
InChIKeyOBJRDMGBQJOLAQ-JUACWREWSA-N
MW328.41 g/mol
LogP1.36
Rot. Bonds12

About propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate

propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate (PubChem CID 170445067) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate
PubChem CID170445067
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate
SMILES[H]/N=C/C(=O)CCC[C@H](NC(=O)[C@@H](O)CCCC)C(=O)OC(C)C
InChIInChI=1S/C16H28N2O5/c1-4-5-9-14(20)15(21)18-13(16(22)23-11(2)3)8-6-7-12(19)10-17/h10-11,13-14,17,20H,4-9H2,1-3H3,(H,18,21)/b17-10+/t13-,14-/m0/s1
InChIKeyOBJRDMGBQJOLAQ-JUACWREWSA-N
XLogP1.36
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-6-imino-2-[[(2S)-3-methyl-2-sulfanylbutanoyl]amino]-5-oxohexanoate
CID 167014909
propan-2-yl (2S)-2-[[(2S)-3-hydroxy-2-methylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015808
propan-2-yl (2S)-6-imino-5-oxo-2-[[(2S)-2-propan-2-yloxypentanoyl]amino]hexanoate
CID 167014877
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874
propan-2-yl (2S)-2-[[(2S)-2-(2,2-dimethylpropanoyloxy)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167015094
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
CID 167014856
propan-2-yl (2S)-2-[[(2S)-2,4-bis(methylsulfanyl)butanoyl]amino]-6-imino-5-oxohexanoate
CID 167015747
propan-2-yl (2S)-2-[[(2R)-2-(4,5-dihydro-1,3-oxazol-5-yl)-2-hydroxyacetyl]amino]-6-imino-5-oxohexanoate
CID 170445719
propan-2-yl (2S)-2-[[(2S)-2-hydroxy-2-(1-methylimidazol-2-yl)acetyl]amino]-6-imino-5-oxohexanoate
CID 167015377
propan-2-yl 2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate
CID 166105919
propan-2-yl (2S)-2-[[2-[[2-(dimethylamino)acetyl]amino]acetyl]amino]-6-imino-5-oxohexanoate
CID 166106081
3-amino-4-oxo-4-[(1-oxo-1-propan-2-yloxyhexan-2-yl)amino]butanoic acid
CID 174221297

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate (CID 170445067) is propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate is [H]/N=C/C(=O)CCC[C@H](NC(=O)[C@@H](O)CCCC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate?
The InChIKey is OBJRDMGBQJOLAQ-JUACWREWSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-4-5-9-14(20)15(21)18-13(16(22)23-11(2)3)8-6-7-12(19)10-17/h10-11,13-14,17,20H,4-9H2,1-3H3,(H,18,21)/b17-10+/t13-,14-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate?
propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate has a molecular weight of 328.41 g/mol, XLogP of 1.36, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-2-hydroxyhexanoyl]amino]-7-imino-6-oxoheptanoate is sourced from PubChem (CID 170445067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).