(2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid

C11H18N6O4 — CID 90111541

IUPAC(2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)OCCc1nncnn1)C(=O)O
InChIInChI=1S/C11H18N6O4/c12-8(10(18)19)3-1-2-5-13-11(20)21-6-4-9-16-14-7-15-17-9/h7-8H,1-6,12H2,(H,13,20)(H,18,19)/t8-/m0/s1
InChIKeyGSCGZKFTCMKKHO-QMMMGPOBSA-N
MW298.30 g/mol
LogP-0.88
Rot. Bonds9

About (2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid

(2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid (PubChem CID 90111541) has the molecular formula C11H18N6O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is (2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid
PubChem CID90111541
Molecular FormulaC11H18N6O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name(2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid
SMILESN[C@@H](CCCCNC(=O)OCCc1nncnn1)C(=O)O
InChIInChI=1S/C11H18N6O4/c12-8(10(18)19)3-1-2-5-13-11(20)21-6-4-9-16-14-7-15-17-9/h7-8H,1-6,12H2,(H,13,20)(H,18,19)/t8-/m0/s1
InChIKeyGSCGZKFTCMKKHO-QMMMGPOBSA-N
XLogP-0.88
TPSA153.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 5-0.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(2-trimethylsilylethoxycarbonylamino)hexanoic acid
CID 87631740
(2S)-2-amino-6-(butoxycarbonylamino)hexanoic acid
CID 87110620
bis(2-amino-6-(ethoxycarbonylamino)hexanoic acid);copper
CID 4305518
2-amino-6-(methoxycarbonylamino)hexanoic acid
CID 10899722
bis(2-amino-6-(phenylmethoxycarbonylamino)hexanoic acid);copper
CID 10579765
(2S)-2-amino-7-(phenylmethoxycarbonylamino)heptanoic acid
CID 23561663
2-amino-6-[[2-[4-(1,2,4,5-tetrazin-3-yl)phenyl]acetyl]amino]hexanoic acid
CID 123804497
2-amino-6-(6-nitrooxyhexoxycarbonylamino)hexanoic acid
CID 59287757
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
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-[(4-formylphenyl)methoxycarbonylamino]hexanoic acid
CID 126611502

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid?
The IUPAC name of (2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid (CID 90111541) is (2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid.
What is the SMILES notation for (2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid?
The canonical SMILES for (2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid is N[C@@H](CCCCNC(=O)OCCc1nncnn1)C(=O)O.
What is the InChIKey of (2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid?
The InChIKey is GSCGZKFTCMKKHO-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H18N6O4/c12-8(10(18)19)3-1-2-5-13-11(20)21-6-4-9-16-14-7-15-17-9/h7-8H,1-6,12H2,(H,13,20)(H,18,19)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid?
(2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid has a molecular weight of 298.30 g/mol, XLogP of -0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-6-[2-(1,2,4,5-tetrazin-3-yl)ethoxycarbonylamino]hexanoic acid is sourced from PubChem (CID 90111541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).