(2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid

C22H39N3O7 — CID 22845203

IUPAC(2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid
SMILESCCCCOC(=O)[C@@H](C)NC(=O)CNC(=O)C[C@@H](C)CC(CC)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C22H39N3O7/c1-5-7-10-32-22(31)15(4)25-20(28)13-24-19(27)12-14(3)11-16(6-2)18(26)9-8-17(23)21(29)30/h14-17H,5-13,23H2,1-4H3,(H,24,27)(H,25,28)(H,29,30)/t14-,15+,16?,17-/m0/s1
InChIKeyBDXLRSWNRKVOIK-WFVVYAPDSA-N
MW457.57 g/mol
LogP1.15
Rot. Bonds17

About (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid

(2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid (PubChem CID 22845203) has the molecular formula C22H39N3O7 and a molecular weight of 457.57 g/mol. Its IUPAC name is (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid.

Molecular Properties

Compound Name(2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid
PubChem CID22845203
Molecular FormulaC22H39N3O7
Molecular Weight457.57 g/mol
Exact Mass457.28
IUPAC Name(2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid
SMILESCCCCOC(=O)[C@@H](C)NC(=O)CNC(=O)C[C@@H](C)CC(CC)C(=O)CC[C@H](N)C(=O)O
InChIInChI=1S/C22H39N3O7/c1-5-7-10-32-22(31)15(4)25-20(28)13-24-19(27)12-14(3)11-16(6-2)18(26)9-8-17(23)21(29)30/h14-17H,5-13,23H2,1-4H3,(H,24,27)(H,25,28)(H,29,30)/t14-,15+,16?,17-/m0/s1
InChIKeyBDXLRSWNRKVOIK-WFVVYAPDSA-N
XLogP1.15
TPSA164.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 51.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-4-[(1-butoxy-1-oxopropan-2-yl)amino]-4-oxobutanoic acid
CID 134573884
pentyl 2-(pentanoylamino)propanoate
CID 6420533
2-amino-4-[2-(2-butoxyethoxy)ethoxy]butanoic acid
CID 104563512
2-amino-4-(2-butoxyethoxy)butanoic acid
CID 63040016
2-amino-5-[[3-(1,4-dibutoxy-1,4-dioxobutan-2-yl)sulfanyl-1-oxo-1-[(2-oxo-2-propan-2-yloxyethyl)amino]propan-2-yl]amino]-5-oxopentanoic acid
CID 56996406
hexyl 2-(pentanoylamino)propanoate
CID 6420522
butyl 2-[[2-[[6-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-6-oxohexanoyl]amino]acetyl]amino]propanoate
CID 174218902
3-amino-4-oxo-4-[(1-oxo-1-pentoxypropan-2-yl)amino]butanoic acid
CID 54369647
(2S,5S)-2-amino-5-(dodecanoylamino)-4-oxohexanoic acid
CID 153371809
ethyl 2-(3,5-dimethylhexanoylamino)propanoate
CID 71879687
butyl 2-[[2-(butoxycarbonylamino)acetyl]amino]-4-methylpentanoate
CID 91698972
(2S)-4-methyl-2-[[2-(3-methylhexanoylamino)acetyl]amino]pentanoic acid
CID 120694809

Frequently Asked Questions

What is the IUPAC name of (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid?
The IUPAC name of (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid (CID 22845203) is (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid.
What is the SMILES notation for (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid?
The canonical SMILES for (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid is CCCCOC(=O)[C@@H](C)NC(=O)CNC(=O)C[C@@H](C)CC(CC)C(=O)CC[C@H](N)C(=O)O.
What is the InChIKey of (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid?
The InChIKey is BDXLRSWNRKVOIK-WFVVYAPDSA-N. The full InChI is InChI=1S/C22H39N3O7/c1-5-7-10-32-22(31)15(4)25-20(28)13-24-19(27)12-14(3)11-16(6-2)18(26)9-8-17(23)21(29)30/h14-17H,5-13,23H2,1-4H3,(H,24,27)(H,25,28)(H,29,30)/t14-,15+,16?,17-/m0/s1.
What are the key properties of (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid?
(2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid has a molecular weight of 457.57 g/mol, XLogP of 1.15, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-2-amino-10-[[2-[[(2R)-1-butoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-6-ethyl-8-methyl-5,10-dioxodecanoic acid is sourced from PubChem (CID 22845203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).