(2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

C17H31N3O5 — CID 90400022

IUPAC(2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C17H31N3O5/c1-5-6-7-11(14(22)17(4)9-25-17)19-15(23)12(8-21)20-16(24)13(18)10(2)3/h10-13,21H,5-9,18H2,1-4H3,(H,19,23)(H,20,24)/t11-,12-,13-,17+/m0/s1
InChIKeyBEKNSHYVANLGNL-NEULZYRMSA-N
MW357.45 g/mol
LogP-0.52
Rot. Bonds11

About (2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 90400022) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
PubChem CID90400022
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Name(2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
SMILESCCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)[C@@]1(C)CO1
InChIInChI=1S/C17H31N3O5/c1-5-6-7-11(14(22)17(4)9-25-17)19-15(23)12(8-21)20-16(24)13(18)10(2)3/h10-13,21H,5-9,18H2,1-4H3,(H,19,23)(H,20,24)/t11-,12-,13-,17+/m0/s1
InChIKeyBEKNSHYVANLGNL-NEULZYRMSA-N
XLogP-0.52
TPSA134.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-amino-3-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]butanamide
CID 89426682
(2S)-2-[(2-amino-3-methylbutanoyl)amino]hexanoic acid
CID 107147000
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid
CID 54546738
2-amino-3-methyl-1-[(2R)-2-methyloxiran-2-yl]butan-1-one
CID 87415294
(2R)-2-amino-3-methyl-N-[(3S)-2-oxohexan-3-yl]butanamide
CID 59277979
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 145459036
methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoate
CID 101237851
N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
CID 71495651
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 70674288
2-[[2-[(2-amino-3-methylbutanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18232510
(2S)-N-[(5S,8R)-10-methyl-8-[(2R)-2-methyloxirane-2-carbonyl]-6-oxoundecan-5-yl]-4-oxo-2-propan-2-ylnonanamide
CID 158244020
[2-(methylamino)-3-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]-3-oxopropyl] 2-methylpropanoate
CID 123966003

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 90400022) is (2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)C(C)C)C(=O)[C@@]1(C)CO1.
What is the InChIKey of (2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
The InChIKey is BEKNSHYVANLGNL-NEULZYRMSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-5-6-7-11(14(22)17(4)9-25-17)19-15(23)12(8-21)20-16(24)13(18)10(2)3/h10-13,21H,5-9,18H2,1-4H3,(H,19,23)(H,20,24)/t11-,12-,13-,17+/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide?
(2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 357.45 g/mol, XLogP of -0.52, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-3-hydroxy-1-[[(2S)-1-[(2R)-2-methyloxiran-2-yl]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 90400022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).