5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid

C21H36N2O8 — CID 135210774

IUPAC5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid
SMILESCCCC[C@H](NC(=O)CC(CC(=O)O)CC(=O)N[C@@H](CCCC)C(=O)OC)C(=O)OC
InChIInChI=1S/C21H36N2O8/c1-5-7-9-15(20(28)30-3)22-17(24)11-14(13-19(26)27)12-18(25)23-16(10-8-6-2)21(29)31-4/h14-16H,5-13H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)/t15-,16-/m0/s1
InChIKeyNHYHNSQZSSWOFH-HOTGVXAUSA-N
MW444.53 g/mol
LogP1.55
Rot. Bonds16

About 5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid

5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid (PubChem CID 135210774) has the molecular formula C21H36N2O8 and a molecular weight of 444.53 g/mol. Its IUPAC name is 5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid
PubChem CID135210774
Molecular FormulaC21H36N2O8
Molecular Weight444.53 g/mol
Exact Mass444.25
IUPAC Name5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid
SMILESCCCC[C@H](NC(=O)CC(CC(=O)O)CC(=O)N[C@@H](CCCC)C(=O)OC)C(=O)OC
InChIInChI=1S/C21H36N2O8/c1-5-7-9-15(20(28)30-3)22-17(24)11-14(13-19(26)27)12-18(25)23-16(10-8-6-2)21(29)31-4/h14-16H,5-13H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)/t15-,16-/m0/s1
InChIKeyNHYHNSQZSSWOFH-HOTGVXAUSA-N
XLogP1.55
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2-ethoxyacetyl)amino]hexanoate
CID 156704920
2-[[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-[[(2S)-1-methoxy-1-oxohexan-2-yl]carbamoyl]amino]acetic acid
CID 135210925
2-[(4-amino-3-methoxybutanoyl)amino]hexanoic acid
CID 103155410
3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 174535168
methyl 2-acetamidooctanoate
CID 6429509
(3S)-3-(butylamino)-4-methoxy-4-oxobutanoic acid
CID 87886758
methyl 6-amino-2-(tridecanoylamino)hexanoate
CID 19368986
methyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764114
methyl (2S)-6-amino-2-(hexanoylamino)hexanoate;hydrochloride
CID 139747239
methyl 2,6-bis(hexanoylamino)hexanoate
CID 102032738
methyl 2-(2,2-dimethylhydrazinyl)hexanoate
CID 103260976
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid?
The IUPAC name of 5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid (CID 135210774) is 5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid is CCCC[C@H](NC(=O)CC(CC(=O)O)CC(=O)N[C@@H](CCCC)C(=O)OC)C(=O)OC.
What is the InChIKey of 5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid?
The InChIKey is NHYHNSQZSSWOFH-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H36N2O8/c1-5-7-9-15(20(28)30-3)22-17(24)11-14(13-19(26)27)12-18(25)23-16(10-8-6-2)21(29)31-4/h14-16H,5-13H2,1-4H3,(H,22,24)(H,23,25)(H,26,27)/t15-,16-/m0/s1.
What are the key properties of 5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid?
5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid has a molecular weight of 444.53 g/mol, XLogP of 1.55, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-3-[2-[[(2S)-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-5-oxopentanoic acid is sourced from PubChem (CID 135210774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).