(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid

C21H31NO6 — CID 67171883

IUPAC(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(=O)O[C@H](OC(=O)NC[C@H](Cc1cccc(CC(C)C)c1)C(=O)O)C(C)C
InChIInChI=1S/C21H31NO6/c1-13(2)9-16-7-6-8-17(10-16)11-18(19(24)25)12-22-21(26)28-20(14(3)4)27-15(5)23/h6-8,10,13-14,18,20H,9,11-12H2,1-5H3,(H,22,26)(H,24,25)/t18-,20+/m0/s1
InChIKeyFHMQPLBEMHLNDX-AZUAARDMSA-N
MW393.48 g/mol
LogP3.40
Rot. Bonds10

About (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid

(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 67171883) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
PubChem CID67171883
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(=O)O[C@H](OC(=O)NC[C@H](Cc1cccc(CC(C)C)c1)C(=O)O)C(C)C
InChIInChI=1S/C21H31NO6/c1-13(2)9-16-7-6-8-17(10-16)11-18(19(24)25)12-22-21(26)28-20(14(3)4)27-15(5)23/h6-8,10,13-14,18,20H,9,11-12H2,1-5H3,(H,22,26)(H,24,25)/t18-,20+/m0/s1
InChIKeyFHMQPLBEMHLNDX-AZUAARDMSA-N
XLogP3.40
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-(3-bromophenyl)propanoic acid
CID 67171014
(2S)-2-[[[(1R)-1-acetyloxyethoxy]carbonylamino]methyl]-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 67172578
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid
CID 170899360
(2S)-3-[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]-2-(3-propylphenoxy)propanoic acid
CID 67171192
(2S)-2-[[[(1S)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-5-ethylheptanoic acid
CID 87295318
(2R)-2-[(3-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417736
2-[(4-methylpentanoylamino)methyl]-3-(3-methylphenyl)propanoic acid
CID 119242773
2-[[(2-ethylsulfanyl-3-methylbutanoyl)amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 119243234
2-benzyl-3-[(3-ethyl-4-methylpentanoyl)amino]propanoic acid
CID 119233521
(2S)-2-[(2,5-dichlorophenyl)methyl]-3-[[(1S)-2-methyl-1-propanoyloxypropoxy]carbonylamino]propanoic acid
CID 67173002
(2S)-2-[[[(1R)-2-methyl-1-propanoyloxypropoxy]carbonylamino]methyl]-3-(3-methylthiophen-2-yl)propanoic acid
CID 67170636
(2S)-2-[(3-methoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 25417738

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid (CID 67171883) is (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid is CC(=O)O[C@H](OC(=O)NC[C@H](Cc1cccc(CC(C)C)c1)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is FHMQPLBEMHLNDX-AZUAARDMSA-N. The full InChI is InChI=1S/C21H31NO6/c1-13(2)9-16-7-6-8-17(10-16)11-18(19(24)25)12-22-21(26)28-20(14(3)4)27-15(5)23/h6-8,10,13-14,18,20H,9,11-12H2,1-5H3,(H,22,26)(H,24,25)/t18-,20+/m0/s1.
What are the key properties of (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid?
(2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 393.48 g/mol, XLogP of 3.40, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[[(1R)-1-acetyloxy-2-methylpropoxy]carbonylamino]methyl]-3-[3-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 67171883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).