(2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid

C18H22N2O9 — CID 118109484

IUPAC(2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid
SMILESCC(=O)O[C@H](C(=O)O)[C@@H](OC(C)=O)C(=O)NCCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O9/c1-11(21)28-14(15(17(24)25)29-12(2)22)16(23)19-8-9-20-18(26)27-10-13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3,(H,19,23)(H,20,26)(H,24,25)/t14-,15+/m1/s1
InChIKeyLIMVCMVRWRMJIE-CABCVRRESA-N
MW410.38 g/mol
LogP-0.02
Rot. Bonds10

About (2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid

(2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid (PubChem CID 118109484) has the molecular formula C18H22N2O9 and a molecular weight of 410.38 g/mol. Its IUPAC name is (2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid
PubChem CID118109484
Molecular FormulaC18H22N2O9
Molecular Weight410.38 g/mol
Exact Mass410.13
IUPAC Name(2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid
SMILESCC(=O)O[C@H](C(=O)O)[C@@H](OC(C)=O)C(=O)NCCNC(=O)OCc1ccccc1
InChIInChI=1S/C18H22N2O9/c1-11(21)28-14(15(17(24)25)29-12(2)22)16(23)19-8-9-20-18(26)27-10-13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3,(H,19,23)(H,20,26)(H,24,25)/t14-,15+/m1/s1
InChIKeyLIMVCMVRWRMJIE-CABCVRRESA-N
XLogP-0.02
TPSA157.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
CID 7232226
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-(3-hydroxybutyl)carbamate
CID 54160471
benzyl N-[2-[2-(ethoxycarbonylamino)ethylamino]ethyl]carbamate
CID 139472317
(2R,3R)-2,3-diacetyloxy-4-oxo-4-(1-oxo-1-phenylmethoxypropan-2-yl)oxybutanoic acid
CID 122670397
(2R,3R)-2,3-diacetyloxy-4-oxo-4-[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]oxybutanoic acid
CID 122670394
2-[2-(phenylmethoxycarbonylamino)ethylamino]acetic acid
CID 10354829
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
(2S,3R)-3-methyl-2-phenylmethoxy-4-(phenylmethoxycarbonylamino)butanoic acid
CID 67806638
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-(2-benzamidoethyl)carbamate
CID 12715872

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid?
The IUPAC name of (2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid (CID 118109484) is (2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid.
What is the SMILES notation for (2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid?
The canonical SMILES for (2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid is CC(=O)O[C@H](C(=O)O)[C@@H](OC(C)=O)C(=O)NCCNC(=O)OCc1ccccc1.
What is the InChIKey of (2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid?
The InChIKey is LIMVCMVRWRMJIE-CABCVRRESA-N. The full InChI is InChI=1S/C18H22N2O9/c1-11(21)28-14(15(17(24)25)29-12(2)22)16(23)19-8-9-20-18(26)27-10-13-6-4-3-5-7-13/h3-7,14-15H,8-10H2,1-2H3,(H,19,23)(H,20,26)(H,24,25)/t14-,15+/m1/s1.
What are the key properties of (2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid?
(2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid has a molecular weight of 410.38 g/mol, XLogP of -0.02, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-diacetyloxy-4-oxo-4-[2-(phenylmethoxycarbonylamino)ethylamino]butanoic acid is sourced from PubChem (CID 118109484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).