(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid

C18H26N2O6 — CID 70257957

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid
SMILESCC(OC(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1ccccc1
InChIInChI=1S/C18H26N2O6/c1-12(13-8-6-5-7-9-13)25-16(23)19-11-10-14(15(21)22)20-17(24)26-18(2,3)4/h5-9,12,14H,10-11H2,1-4H3,(H,19,23)(H,20,24)(H,21,22)/t12?,14-/m0/s1
InChIKeyGTSHBRSOAHVOPU-PYMCNQPYSA-N
MW366.41 g/mol
LogP2.84
Rot. Bonds7

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid (PubChem CID 70257957) has the molecular formula C18H26N2O6 and a molecular weight of 366.41 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid
PubChem CID70257957
Molecular FormulaC18H26N2O6
Molecular Weight366.41 g/mol
Exact Mass366.18
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid
SMILESCC(OC(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1ccccc1
InChIInChI=1S/C18H26N2O6/c1-12(13-8-6-5-7-9-13)25-16(23)19-11-10-14(15(21)22)20-17(24)26-18(2,3)4/h5-9,12,14H,10-11H2,1-4H3,(H,19,23)(H,20,24)(H,21,22)/t12?,14-/m0/s1
InChIKeyGTSHBRSOAHVOPU-PYMCNQPYSA-N
XLogP2.84
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid with MolForge

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 7019688
(2R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylbutanoic acid
CID 11231294
(2R)-2-[(2,2-diphenylacetyl)amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 57003628
(2S)-4-(dimethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 161141671
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoic acid
CID 58528233
(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenoxycarbonylamino)hexanoic acid
CID 10981399
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoic acid
CID 2761801
tert-butyl N-[4-amino-5-(1-phenylethoxy)pentyl]carbamate
CID 68703119
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
N-cyclohexylcyclohexanamine;2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)butanoic acid
CID 74765314
4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-phenylphenyl)butanoic acid
CID 175539402
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenoxypentanoic acid
CID 10086647

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid (CID 70257957) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid is CC(OC(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1ccccc1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid?
The InChIKey is GTSHBRSOAHVOPU-PYMCNQPYSA-N. The full InChI is InChI=1S/C18H26N2O6/c1-12(13-8-6-5-7-9-13)25-16(23)19-11-10-14(15(21)22)20-17(24)26-18(2,3)4/h5-9,12,14H,10-11H2,1-4H3,(H,19,23)(H,20,24)(H,21,22)/t12?,14-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid has a molecular weight of 366.41 g/mol, XLogP of 2.84, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 70257957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).