(2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide

C16H28N2O4 — CID 157194967

IUPAC(2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide
SMILESCC(C)C#CCNC(=O)[C@@H](O)[C@H](O)C(=O)CCCNC(C)C
InChIInChI=1S/C16H28N2O4/c1-11(2)7-5-10-18-16(22)15(21)14(20)13(19)8-6-9-17-12(3)4/h11-12,14-15,17,20-21H,6,8-10H2,1-4H3,(H,18,22)/t14-,15+/m1/s1
InChIKeyXXEJUNUHWYJDBP-CABCVRRESA-N
MW312.41 g/mol
LogP-0.17
Rot. Bonds9

About (2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide

(2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide (PubChem CID 157194967) has the molecular formula C16H28N2O4 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide.

Molecular Properties

Compound Name(2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide
PubChem CID157194967
Molecular FormulaC16H28N2O4
Molecular Weight312.41 g/mol
Exact Mass312.20
IUPAC Name(2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide
SMILESCC(C)C#CCNC(=O)[C@@H](O)[C@H](O)C(=O)CCCNC(C)C
InChIInChI=1S/C16H28N2O4/c1-11(2)7-5-10-18-16(22)15(21)14(20)13(19)8-6-9-17-12(3)4/h11-12,14-15,17,20-21H,6,8-10H2,1-4H3,(H,18,22)/t14-,15+/m1/s1
InChIKeyXXEJUNUHWYJDBP-CABCVRRESA-N
XLogP-0.17
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-methyl-N-propan-2-yldec-7-yn-1-amine
CID 170673540
N-methyl-4-(propan-2-ylamino)butanamide
CID 21054795
N-(2-methylpropyl)-4-(propan-2-ylamino)butanamide
CID 60850925
2-[[2-[4-(propan-2-ylamino)butanoylamino]acetyl]amino]acetic acid
CID 61160831
(2R,3R)-7-[5-(5-aminopentylamino)pentylamino]-N-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-7-[5-[5-[[(5R,6R)-5,6-dihydroxy-4,7-dioxo-7-[5-[5-[[(5R,6R)-5,6,8-trihydroxy-4,7-dioxooctyl]amino]pentylamino]pentylamino]heptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentylamino]-5,6-dihydroxy-4,7-dioxoheptyl]amino]pentylamino]pentyl]-2,3-dihydroxy-4-oxoheptanamide
CID 123889453
8-methyl-7-oxo-N-[5-(propan-2-ylamino)pentyl]nonanamide
CID 178094356
3-hydroxy-2-[4-(propan-2-ylamino)butanoylamino]propanoic acid
CID 61157375
4-[3-(propan-2-ylamino)propanoylamino]butanoic acid
CID 61157472
N-butyl-4-(propan-2-ylamino)butanamide
CID 60851986
N-[2-(diethylamino)ethyl]-4-(propan-2-ylamino)butanamide
CID 60849509
N-[1-(ethylamino)-1-oxopropan-2-yl]-4-(propan-2-ylamino)butanamide
CID 60850068
N-(2-hydroxypropyl)-N-methyl-4-(propan-2-ylamino)butanamide
CID 62334150

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide?
The IUPAC name of (2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide (CID 157194967) is (2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide.
What is the SMILES notation for (2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide?
The canonical SMILES for (2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide is CC(C)C#CCNC(=O)[C@@H](O)[C@H](O)C(=O)CCCNC(C)C.
What is the InChIKey of (2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide?
The InChIKey is XXEJUNUHWYJDBP-CABCVRRESA-N. The full InChI is InChI=1S/C16H28N2O4/c1-11(2)7-5-10-18-16(22)15(21)14(20)13(19)8-6-9-17-12(3)4/h11-12,14-15,17,20-21H,6,8-10H2,1-4H3,(H,18,22)/t14-,15+/m1/s1.
What are the key properties of (2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide?
(2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide has a molecular weight of 312.41 g/mol, XLogP of -0.17, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dihydroxy-N-(4-methylpent-2-ynyl)-4-oxo-7-(propan-2-ylamino)heptanamide is sourced from PubChem (CID 157194967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).