(2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid

C16H31N3O6 — CID 178180120

IUPAC(2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCOCCC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C16H31N3O6/c1-16(2,3)25-15(23)19-9-11-24-10-7-13(20)18-8-5-4-6-12(17)14(21)22/h12H,4-11,17H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t12-/m0/s1
InChIKeyQQNGQIOREBTJGK-LBPRGKRZSA-N
MW361.44 g/mol
LogP0.62
Rot. Bonds12

About (2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid

(2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid (PubChem CID 178180120) has the molecular formula C16H31N3O6 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid
PubChem CID178180120
Molecular FormulaC16H31N3O6
Molecular Weight361.44 g/mol
Exact Mass361.22
IUPAC Name(2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid
SMILESCC(C)(C)OC(=O)NCCOCCC(=O)NCCCC[C@H](N)C(=O)O
InChIInChI=1S/C16H31N3O6/c1-16(2,3)25-15(23)19-9-11-24-10-7-13(20)18-8-5-4-6-12(17)14(21)22/h12H,4-11,17H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t12-/m0/s1
InChIKeyQQNGQIOREBTJGK-LBPRGKRZSA-N
XLogP0.62
TPSA139.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]-5-oxopentanoic acid
CID 170607216
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
16-[2-[2-[2-[2-[3-[[(5S)-5-amino-5-carboxypentyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 88854721
(2S)-2-[5-[3-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]pentylcarbamoyloxy]pentanedioic acid
CID 155616791
tert-butyl N-[3-[3-[2-amino-3-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-oxopropoxy]methyl]propoxy]propanoylamino]propyl]carbamate
CID 126498529
tert-butyl N-[2-[2-[3-[3-[2-[3-[2-[3-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxy]-2,2-bis[2-[3-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]propanoylamino]propoxy]ethoxymethyl]propoxy]ethoxy]propylamino]-3-oxopropoxy]ethoxy]ethyl]carbamate
CID 58011178
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
(2S)-2-[3-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 155286724
(2S)-6-[[2-[2-[2-[[2-[2-(2-acetamidoethoxy)ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-aminohexanoic acid
CID 134198402
4-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoic acid
CID 167337700

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid (CID 178180120) is (2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid is CC(C)(C)OC(=O)NCCOCCC(=O)NCCCC[C@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid?
The InChIKey is QQNGQIOREBTJGK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H31N3O6/c1-16(2,3)25-15(23)19-9-11-24-10-7-13(20)18-8-5-4-6-12(17)14(21)22/h12H,4-11,17H2,1-3H3,(H,18,20)(H,19,23)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid?
(2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid has a molecular weight of 361.44 g/mol, XLogP of 0.62, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]propanoylamino]hexanoic acid is sourced from PubChem (CID 178180120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).