(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

C21H28N2O9 — CID 54035750

IUPAC(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C21H28N2O9/c1-3-30-18(26)11-10-15(20(28)31-4-2)22-19(27)16(12-17(24)25)23-21(29)32-13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,22,27)(H,23,29)(H,24,25)/t15-,16-/m0/s1
InChIKeyLIUSLABNTQYAFB-HOTGVXAUSA-N
MW452.46 g/mol
LogP1.15
Rot. Bonds13

About (3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid

(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 54035750) has the molecular formula C21H28N2O9 and a molecular weight of 452.46 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID54035750
Molecular FormulaC21H28N2O9
Molecular Weight452.46 g/mol
Exact Mass452.18
IUPAC Name(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)OCC
InChIInChI=1S/C21H28N2O9/c1-3-30-18(26)11-10-15(20(28)31-4-2)22-19(27)16(12-17(24)25)23-21(29)32-13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,22,27)(H,23,29)(H,24,25)/t15-,16-/m0/s1
InChIKeyLIUSLABNTQYAFB-HOTGVXAUSA-N
XLogP1.15
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717
4-O-tert-butyl 1-O-ethyl 2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 71052828
diethyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]pentanedioate
CID 175449754
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 86734647
ethyl (2S)-5-[[(2S)-1-ethoxy-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoate
CID 59821487
ethyl (3S)-4-[[(2R)-1-amino-1-oxopropan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 101093222
ethyl 2,3-bis(phenylmethoxycarbonylamino)propanoate
CID 130151248
dibenzyl (2R)-2-[[(2S)-4-oxo-4-phenylmethoxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanedioate
CID 99653681
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
[(5S)-5-carboxy-5-[[(2S)-3-carboxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-oxopentyl]-dimethylsulfanium bromide
CID 44589526
benzyl (4S)-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]propan-2-yl]amino]-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 51056041

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid (CID 54035750) is (3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is CCOC(=O)CC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)OCC.
What is the InChIKey of (3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is LIUSLABNTQYAFB-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H28N2O9/c1-3-30-18(26)11-10-15(20(28)31-4-2)22-19(27)16(12-17(24)25)23-21(29)32-13-14-8-6-5-7-9-14/h5-9,15-16H,3-4,10-13H2,1-2H3,(H,22,27)(H,23,29)(H,24,25)/t15-,16-/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid?
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 452.46 g/mol, XLogP of 1.15, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 54035750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).