(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid

C16H30N2O5 — CID 73350152

IUPAC(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid
SMILESCCCCOC(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)O)C(C)C
InChIInChI=1S/C16H30N2O5/c1-5-7-9-12(15(20)21)17-14(19)13(11(3)4)18-16(22)23-10-8-6-2/h11-13H,5-10H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/t12-,13-/m0/s1
InChIKeyWBOPJFBHTDFKKU-STQMWFEESA-N
MW330.43 g/mol
LogP2.30
Rot. Bonds11

About (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid

(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 73350152) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid
PubChem CID73350152
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Name(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid
SMILESCCCCOC(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)O)C(C)C
InChIInChI=1S/C16H30N2O5/c1-5-7-9-12(15(20)21)17-14(19)13(11(3)4)18-16(22)23-10-8-6-2/h11-13H,5-10H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/t12-,13-/m0/s1
InChIKeyWBOPJFBHTDFKKU-STQMWFEESA-N
XLogP2.30
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]hexanoic acid
CID 10737503
2-(butoxycarbonylamino)octanoic acid
CID 87548518
3-methyl-2-(tetradecoxycarbonylamino)butanoic acid
CID 18699362
(2S)-2-[(2-amino-3-methylbutanoyl)amino]hexanoic acid
CID 107147000
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
(2S)-2-(butoxycarbonylamino)-4-methylsulfanylbutanoic acid
CID 54317613
4-methylpentyl 2-[2-(butoxycarbonylamino)hexanoylamino]hexanoate
CID 91729869
(2S)-6-amino-2-[[(2S)-3-methyl-2-(octadecanoylamino)butanoyl]amino]hexanoic acid
CID 175737200
(2S)-2-(2,3,3-trimethylbutanoylamino)hexanoic acid
CID 120615278
2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 106346582
2-[(2-amino-3,3-dimethylbutanoyl)amino]hexanoic acid
CID 76894181
(2R,3S)-3-hydroxy-2-(pentoxycarbonylamino)butanoic acid
CID 86699907

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid (CID 73350152) is (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid is CCCCOC(=O)N[C@H](C(=O)N[C@@H](CCCC)C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid?
The InChIKey is WBOPJFBHTDFKKU-STQMWFEESA-N. The full InChI is InChI=1S/C16H30N2O5/c1-5-7-9-12(15(20)21)17-14(19)13(11(3)4)18-16(22)23-10-8-6-2/h11-13H,5-10H2,1-4H3,(H,17,19)(H,18,22)(H,20,21)/t12-,13-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid?
(2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 330.43 g/mol, XLogP of 2.30, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(butoxycarbonylamino)-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 73350152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).