(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C12H24N2O4 — CID 53486162

IUPAC(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)CC(=O)O
InChIInChI=1S/C12H24N2O4/c1-12(2,3)18-11(17)14-7-5-4-6-9(13)8-10(15)16/h9H,4-8,13H2,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyCROHJZFRKSKYNH-VIFPVBQESA-N
MW260.33 g/mol
LogP1.48
Rot. Bonds7

About (3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 53486162) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is (3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
PubChem CID53486162
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCC(C)(C)OC(=O)NCCCC[C@H](N)CC(=O)O
InChIInChI=1S/C12H24N2O4/c1-12(2,3)18-11(17)14-7-5-4-6-9(13)8-10(15)16/h9H,4-8,13H2,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1
InChIKeyCROHJZFRKSKYNH-VIFPVBQESA-N
XLogP1.48
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.48
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

tert-butyl N-[(5R)-5-aminoheptyl]carbamate
CID 163765296
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
CID 87097822
tert-butyl N-[1-[6-[2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]hexylamino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
CID 123364045
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
CID 165157652
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The IUPAC name of (3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 53486162) is (3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.
What is the SMILES notation for (3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The canonical SMILES for (3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CC(C)(C)OC(=O)NCCCC[C@H](N)CC(=O)O.
What is the InChIKey of (3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The InChIKey is CROHJZFRKSKYNH-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24N2O4/c1-12(2,3)18-11(17)14-7-5-4-6-9(13)8-10(15)16/h9H,4-8,13H2,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 260.33 g/mol, XLogP of 1.48, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 53486162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).