(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid

C16H30N2O4S — CID 156873103

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCCN1CCSCC1)C(=O)O
InChIInChI=1S/C16H30N2O4S/c1-16(2,3)22-15(21)17-13(14(19)20)7-5-4-6-8-18-9-11-23-12-10-18/h13H,4-12H2,1-3H3,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyHBNIQFCHIMRFTB-ZDUSSCGKSA-N
MW346.49 g/mol
LogP2.57
Rot. Bonds8

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid (PubChem CID 156873103) has the molecular formula C16H30N2O4S and a molecular weight of 346.49 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid
PubChem CID156873103
Molecular FormulaC16H30N2O4S
Molecular Weight346.49 g/mol
Exact Mass346.19
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](CCCCCN1CCSCC1)C(=O)O
InChIInChI=1S/C16H30N2O4S/c1-16(2,3)22-15(21)17-13(14(19)20)7-5-4-6-8-18-9-11-23-12-10-18/h13H,4-12H2,1-3H3,(H,17,21)(H,19,20)/t13-/m0/s1
InChIKeyHBNIQFCHIMRFTB-ZDUSSCGKSA-N
XLogP2.57
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-pyrrolidin-1-ylpentanoic acid
CID 146596654
2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-morpholin-4-ylpentanoic acid
CID 146596312
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-piperidin-1-ylbutanoic acid
CID 139534274
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25131811
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]octanedioic acid
CID 12879022
(2S)-6-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 87274670
(2S)-5-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 10728329
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
CID 163724094
CID 163724094
2-[(2-methylpropan-2-yl)oxycarbonylamino]oct-7-ynoic acid
CID 155890052
[4-carboxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-trimethylazanium
CID 87539933
6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 58984404

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid (CID 156873103) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid is CC(C)(C)OC(=O)N[C@@H](CCCCCN1CCSCC1)C(=O)O.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid?
The InChIKey is HBNIQFCHIMRFTB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H30N2O4S/c1-16(2,3)22-15(21)17-13(14(19)20)7-5-4-6-8-18-9-11-23-12-10-18/h13H,4-12H2,1-3H3,(H,17,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid has a molecular weight of 346.49 g/mol, XLogP of 2.57, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-thiomorpholin-4-ylheptanoic acid is sourced from PubChem (CID 156873103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).