(2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid

C16H31N3O6 — CID 175702835

IUPAC(2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CN)C(=O)O
InChIInChI=1S/C16H31N3O6/c1-9(24-15(2,3)4)11(19-14(23)25-16(5,6)7)12(20)18-10(8-17)13(21)22/h9-11H,8,17H2,1-7H3,(H,18,20)(H,19,23)(H,21,22)/t9-,10+,11+/m1/s1
InChIKeyWDVWVUADJFSBST-VWYCJHECSA-N
MW361.44 g/mol
LogP0.61
Rot. Bonds7

About (2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid

(2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid (PubChem CID 175702835) has the molecular formula C16H31N3O6 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
PubChem CID175702835
Molecular FormulaC16H31N3O6
Molecular Weight361.44 g/mol
Exact Mass361.22
IUPAC Name(2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid
SMILESC[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CN)C(=O)O
InChIInChI=1S/C16H31N3O6/c1-9(24-15(2,3)4)11(19-14(23)25-16(5,6)7)12(20)18-10(8-17)13(21)22/h9-11H,8,17H2,1-7H3,(H,18,20)(H,19,23)(H,21,22)/t9-,10+,11+/m1/s1
InChIKeyWDVWVUADJFSBST-VWYCJHECSA-N
XLogP0.61
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7020984
chloromethyl 3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 165453689
(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71374557
(2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]butanedioic acid
CID 71408215
(2R)-4-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoic acid
CID 6999301
tert-butyl (2S)-2-[[(2S)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylbutanoate
CID 45380246
3-hydroxy-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 141364905
(2S)-5-methyl-6-(methylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoic acid
CID 157241573
(2R)-3-chloro-2-[[3-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid;ethane
CID 144923624
4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoic acid
CID 3243056
tert-butyl N-[(2S)-1-[[(2S)-3-hydroxy-1-(methylamino)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 102247378
(2S)-6-(carbamoylamino)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]hexanoic acid
CID 166829349

Frequently Asked Questions

What is the IUPAC name of (2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid (CID 175702835) is (2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid is C[C@@H](OC(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CN)C(=O)O.
What is the InChIKey of (2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid?
The InChIKey is WDVWVUADJFSBST-VWYCJHECSA-N. The full InChI is InChI=1S/C16H31N3O6/c1-9(24-15(2,3)4)11(19-14(23)25-16(5,6)7)12(20)18-10(8-17)13(21)22/h9-11H,8,17H2,1-7H3,(H,18,20)(H,19,23)(H,21,22)/t9-,10+,11+/m1/s1.
What are the key properties of (2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid?
(2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid has a molecular weight of 361.44 g/mol, XLogP of 0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-amino-2-[[(2S,3R)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoic acid is sourced from PubChem (CID 175702835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).